(6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R,39S,42S,45S,48S,51S,54S,57R,60S,63S,66S)-33-((1H-imidazol-5-yl)methyl)-1-amino-66-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-63-(2-carboxyethyl)-12,54-bis(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27,39,60-tetraisobutyl-18-isopropyl-36,57-bis(mercaptomethyl)-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-icosaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazanonahexacontan-69-oic acid

ID: ALA4777617

PubChem CID: 162643914

Max Phase: Preclinical

Molecular Formula: C176H271N49O53S2

Molecular Weight: 3985.53

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C

Standard InChI: InChI=1S/C176H271N49O53S2/c1-17-89(12)138(180)168(273)205-111(26-18-19-59-177)172(277)224-64-24-31-128(224)166(271)202-108(51-56-134(238)239)144(249)196-92(15)171(276)223-63-23-30-127(223)165(270)192-78-132(235)197-106(50-55-133(236)237)148(253)216-122(76-137(244)245)153(258)195-91(14)143(248)218-124(80-227)173(278)225-65-25-32-129(225)167(272)203-110(53-58-136(242)243)150(255)201-109(52-57-135(240)241)151(256)207-114(67-85(4)5)155(260)219-125(81-279)163(268)199-104(28-21-61-190-175(184)185)147(252)211-118(72-96-37-45-101(231)46-38-96)158(263)212-117(71-95-35-43-100(230)44-36-95)152(257)194-90(13)142(247)217-123(79-226)162(267)210-115(68-86(6)7)156(261)220-126(82-280)164(269)214-120(74-98-77-188-83-193-98)159(264)213-119(73-97-39-47-102(232)48-40-97)157(262)208-113(66-84(2)3)154(259)215-121(75-131(179)234)160(265)209-116(69-87(8)9)161(266)221-139(88(10)11)169(274)222-140(93(16)228)170(275)204-105(29-22-62-191-176(186)187)145(250)200-107(49-54-130(178)233)149(254)198-103(27-20-60-189-174(182)183)146(251)206-112(141(181)246)70-94-33-41-99(229)42-34-94/h33-48,77,83-93,103-129,138-140,226-232,279-280H,17-32,49-76,78-82,177,180H2,1-16H3,(H2,178,233)(H2,179,234)(H2,181,246)(H,188,193)(H,192,270)(H,194,257)(H,195,258)(H,196,249)(H,197,235)(H,198,254)(H,199,268)(H,200,250)(H,201,255)(H,202,271)(H,203,272)(H,204,275)(H,205,273)(H,206,251)(H,207,256)(H,208,262)(H,209,265)(H,210,267)(H,211,252)(H,212,263)(H,213,264)(H,214,269)(H,215,259)(H,216,253)(H,217,247)(H,218,248)(H,219,260)(H,220,261)(H,221,266)(H,222,274)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H4,182,183,189)(H4,184,185,190)(H4,186,187,191)/t89-,90-,91-,92-,93+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,138-,139-,140-/m0/s1

Standard InChI Key: OGKZAMJVQHIOJQ-QNBIHUHRSA-N

Molfile:

 
     RDKit          2D

280287  0  0  0  0  0  0  0  0999 V2000
   14.3506   18.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1594   18.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9494   17.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4588   17.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6729   19.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3735   20.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4816   19.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910   19.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2675   17.7221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5669   16.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2447   16.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0534   16.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3757   16.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8850   17.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5856   18.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0991   18.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7997   19.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3528   15.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954   14.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6280   15.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0800   14.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4014   14.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1567   15.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1567   14.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7248   14.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9094   13.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7305   13.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5501   13.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4491   14.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6337   14.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1776   15.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3621   15.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5369   16.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0062   12.5810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6469   11.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437   10.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8315   11.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1030   11.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9185   11.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4530   10.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4701    9.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2540    9.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1978   10.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3622   11.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447   11.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8330    9.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6242    8.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9909    8.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1990    7.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9902    7.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5692    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9353    5.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3563    5.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3570    6.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9359    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7237    6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3026    5.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9366    7.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5685    5.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3556    4.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7223    4.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9305    4.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5637    4.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3508    3.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5631    3.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    3.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7217    3.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006    2.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2958    1.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0884    2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0877    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6626    1.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4538    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8198   -0.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0327    0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6660    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4531   -0.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8205    0.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4543   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7035   -1.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4087   -1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1310    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1160    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9296    0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1181   -1.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1181   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7035   -2.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4087   -2.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275   -2.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275   -1.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2422   -1.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4087   -3.5718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7035   -3.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9940   -5.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7035   -4.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9940   -3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2846   -3.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5794   -3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5794   -2.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8700   -3.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4087   -5.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4087   -6.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275   -6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1181   -6.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7035   -6.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7035   -7.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4087   -7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9940   -7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1181   -7.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275   -7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1181   -8.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275   -8.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370   -7.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370   -6.4319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370  -12.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275  -12.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1181  -12.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275  -13.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370   -8.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370   -9.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9516   -9.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2422  -10.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275  -10.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275  -10.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370  -11.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2422  -10.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9516  -11.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2422  -12.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9516  -12.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6569  -10.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3663  -12.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3663  -11.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0716  -10.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7810  -11.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7810  -12.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0716  -12.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4945  -12.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6569  -12.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6569  -13.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0716  -13.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3663  -13.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9516  -13.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6569  -15.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9516  -14.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2422  -15.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2422  -15.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9516  -16.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6569  -15.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9516  -17.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3663  -14.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0716  -15.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3663  -16.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7810  -14.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0716  -15.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7810  -16.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7810  -17.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1998  -17.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4945  -17.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0716  -17.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3663  -17.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4945  -18.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1998  -18.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4945  -19.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1998  -19.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9092  -18.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6145  -18.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3239  -18.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6145  -19.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9092  -19.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9092  -20.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1998  -21.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1998  -21.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6145  -21.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3239  -20.7410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.4945  -20.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7810  -21.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0716  -19.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0716  -20.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7810  -21.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3269  -22.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7803  -22.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1889  -23.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9857  -23.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0716  -22.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3663  -21.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6569  -20.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9516  -21.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9516  -21.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6569  -19.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2422  -19.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9516  -19.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9516  -18.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2422  -18.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370  -18.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370  -19.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275  -18.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2422  -20.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370  -21.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275  -19.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275  -20.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370  -21.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275  -22.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275  -23.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1181  -21.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1181  -21.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4087  -20.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7035  -21.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7035  -21.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4087  -19.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7035  -19.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7035  -18.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9940  -19.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9940  -20.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2846  -21.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5794  -19.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5794  -20.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2846  -21.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5794  -22.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5794  -23.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8700  -21.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8700  -21.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1605  -20.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4511  -21.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4511  -21.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1605  -19.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8700  -19.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4511  -19.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7459  -20.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0364  -21.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312  -19.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312  -20.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0364  -21.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7459  -22.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312  -22.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883  -19.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883  -18.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935  -18.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789  -18.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6218  -21.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9165  -20.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935  -20.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071  -21.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9165  -19.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071  -19.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935  -19.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071  -21.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935  -22.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883  -23.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935  -23.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883  -21.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789  -22.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736  -21.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736  -21.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642  -22.3796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883  -26.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789  -27.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736  -26.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789  -28.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071  -23.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071  -24.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9165  -25.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9165  -24.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935  -24.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935  -25.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883  -26.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6218  -24.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312  -24.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0364  -26.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312  -25.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0364  -24.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7459  -25.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7459  -24.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4511  -24.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1605  -24.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1605  -25.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4511  -26.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8700  -26.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6218  -26.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0
 12 18  1  0
 21 25  1  0
 28 34  1  0
 38 39  1  0
 42 46  1  0
 49 50  1  0
 53 59  1  0
 62 67  1  0
 71 72  1  0
 75 78  1  0
 81 85  1  0
 88 94  1  0
 97103  1  0
106111  1  0
114121  1  0
124128  1  0
131140  1  0
143152  1  0
156157  1  0
160163  1  0
166171  1  0
174177  1  0
180187  1  0
190199  1  0
202207  1  0
210215  1  0
218223  1  0
226230  1  0
233241  1  0
244248  1  0
251261  1  0
264268  1  0
271280  1  0
  1  2  1  0
  2  4  1  1
  4  3  2  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
 10  9  1  1
 10 12  1  0
 12 11  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 21  1  1
 21 20  2  0
 19 22  1  0
 23 24  1  0
 24 22  1  0
 23 18  1  0
 26 25  1  6
 26 28  1  0
 28 27  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 34 35  1  0
 35 38  1  0
 38 36  2  0
 35 37  1  6
 39 40  1  0
 40 42  1  1
 42 41  2  0
 40 43  1  0
 44 45  1  0
 45 43  1  0
 44 39  1  0
 46 47  1  0
 47 49  1  0
 49 48  2  0
 51 50  1  1
 51 53  1  0
 53 52  2  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 60 59  1  6
 60 62  1  0
 62 61  2  0
 60 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 67 68  1  0
 68 71  1  0
 71 69  2  0
 68 70  1  1
 73 72  1  6
 73 75  1  0
 75 74  2  0
 73 76  1  0
 76 77  1  0
 78 79  1  0
 79 81  1  1
 81 80  2  0
 79 82  1  0
 83 84  1  0
 84 82  1  0
 83 78  1  0
 86 85  1  1
 86 88  1  0
 88 87  2  0
 86 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 91 93  1  0
 95 94  1  6
 95 97  1  0
 97 96  2  0
 95 98  1  0
 98 99  1  0
 99100  1  0
100101  2  0
100102  1  0
104103  1  6
104106  1  0
106105  2  0
104107  1  0
107108  1  0
108109  1  0
108110  1  0
112111  1  1
112114  1  0
114113  2  0
112115  1  0
115116  1  0
117118  1  0
118119  1  0
118120  2  0
122121  1  6
122124  1  0
124123  2  0
122125  1  0
125126  1  0
126127  1  0
127117  1  0
129128  1  1
129131  1  0
131130  2  0
129132  1  0
132134  1  0
133134  2  0
134135  1  0
135136  2  0
136137  1  0
137138  2  0
138133  1  0
137139  1  0
141140  1  6
141143  1  0
143142  2  0
141144  1  0
144146  1  0
145146  2  0
146147  1  0
147148  2  0
148149  1  0
149150  2  0
150145  1  0
149151  1  0
152153  1  0
153156  1  0
156154  2  0
153155  1  1
158157  1  6
158160  1  0
160159  2  0
158161  1  0
161162  1  0
164163  1  1
164166  1  0
166165  2  0
164167  1  0
167168  1  0
168169  1  0
168170  1  0
172171  1  1
172174  1  0
174173  2  0
172175  1  0
175176  1  0
178177  1  1
178180  1  0
180179  2  0
178181  1  0
181186  1  0
182183  1  0
183184  2  0
184185  1  0
185186  2  0
186182  1  0
188187  1  6
188190  1  0
190189  2  0
188191  1  0
191193  1  0
192193  2  0
193194  1  0
194195  2  0
195196  1  0
196197  2  0
197192  1  0
196198  1  0
200199  1  1
200202  1  0
202201  2  0
200203  1  0
203204  1  0
204205  1  0
204206  1  0
208207  1  6
208210  1  0
210209  2  0
208211  1  0
211212  1  0
212213  2  0
212214  1  0
216215  1  1
216218  1  0
218217  2  0
216219  1  0
219220  1  0
220221  1  0
220222  1  0
224223  1  6
224226  1  0
226225  2  0
224227  1  0
227228  1  0
227229  1  0
231230  1  1
231233  1  0
233232  2  0
231234  1  0
234235  1  6
234236  1  0
237238  1  0
238239  1  0
238240  2  0
242241  1  6
242244  1  0
244243  2  0
242245  1  0
245246  1  0
246247  1  0
247237  1  0
249248  1  6
249251  1  0
251250  2  0
249252  1  0
252253  1  0
253254  1  0
254255  2  0
254256  1  0
257258  1  0
258259  1  0
258260  2  0
262261  1  6
262264  1  0
264263  2  0
262265  1  0
265266  1  0
266267  1  0
267257  1  0
269268  1  1
269271  1  0
271270  2  0
269272  1  0
272274  1  0
273274  2  0
274275  1  0
275276  2  0
276277  1  0
277278  2  0
278273  1  0
277279  1  0
M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3985.53	Molecular Weight (Monoisotopic): 3982.9458	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Lear S,Pflimlin E,Zhou Z,Huang D,Weng S,Nguyen-Tran V,Joseph SB,Roller S,Peterson S,Li J,Tremblay M,Schultz PG,Shen W. (2020) Engineering of a Potent, Long-Acting NPY2R Agonist for Combination with a GLP-1R Agonist as a Multi-Hormonal Treatment for Obesity., 63 (17.0): [PMID:32844654] [10.1021/acs.jmedchem.0c00740]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source