(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[2-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-3-[[(3R,6S,9S,12S,15S,18S,21S,24R)-24-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-18-butyl-15-(2-carboxyethyl)-9-(3-guanidinopropyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-3-carbonyl]amino]-4-oxo-butanoic acid

ID: ALA4740736

PubChem CID: 162645030

Max Phase: Preclinical

Molecular Formula: C161H254N54O45S2

Molecular Weight: 3730.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C161H254N54O45S2/c1-13-16-35-97-136(240)195-101(48-50-122(230)231)139(243)213-128(85(11)219)153(257)197-99(39-27-56-182-160(172)173)138(242)212-129(86(12)220)154(258)207-111(75-262-77-121(229)178-52-23-22-51-177-120(228)76-261-74-110(146(250)205-109(73-217)144(248)194-97)206-137(241)100(47-49-114(163)222)196-141(245)106(63-91-68-176-78-188-91)201-131(235)82(8)189-134(238)98(38-26-55-181-159(170)171)193-133(237)94(162)72-216)145(249)203-107(66-123(232)233)143(247)210-126(81(7)15-3)152(256)204-108(65-115(164)223)156(260)215-59-29-41-112(215)147(251)190-83(9)132(236)200-105(62-89-67-184-95-36-21-20-34-93(89)95)140(244)202-104(61-88-43-45-92(221)46-44-88)142(246)211-127(84(10)218)150(254)187-70-117(225)191-90(33-24-53-179-157(166)167)64-116(224)185-69-119(227)208-125(80(6)14-2)151(255)198-102(40-28-57-183-161(174)175)155(259)214-58-30-42-113(214)148(252)209-124(79(4)5)149(253)186-71-118(226)192-96(37-25-54-180-158(168)169)135(239)199-103(130(165)234)60-87-31-18-17-19-32-87/h17-21,31-32,34,36,43-46,67-68,78-86,90,94,96-113,124-129,184,216-221H,13-16,22-30,33,35,37-42,47-66,69-77,162H2,1-12H3,(H2,163,222)(H2,164,223)(H2,165,234)(H,176,188)(H,177,228)(H,178,229)(H,185,224)(H,186,253)(H,187,254)(H,189,238)(H,190,251)(H,191,225)(H,192,226)(H,193,237)(H,194,248)(H,195,240)(H,196,245)(H,197,257)(H,198,255)(H,199,239)(H,200,236)(H,201,235)(H,202,244)(H,203,249)(H,204,256)(H,205,250)(H,206,241)(H,207,258)(H,208,227)(H,209,252)(H,210,247)(H,211,246)(H,212,242)(H,213,243)(H,230,231)(H,232,233)(H4,166,167,179)(H4,168,169,180)(H4,170,171,181)(H4,172,173,182)(H4,174,175,183)/t80-,81-,82-,83-,84+,85+,86+,90-,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127-,128-,129-/m0/s1

Standard InChI Key:  HXEHKJVZAJBCMB-UBHHIFFGSA-N

Molfile:  

 
     RDKit          2D

262269  0  0  0  0  0  0  0  0999 V2000
   33.1554  -24.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8704  -24.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8704  -23.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5810  -24.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2961  -24.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0110  -24.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0110  -25.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7261  -24.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4367  -24.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1518  -24.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1518  -23.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7312  -23.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0765  -22.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4943  -23.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.5528  -22.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2910  -21.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3495  -21.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9750  -22.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.7131  -21.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4014  -22.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3428  -23.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1395  -22.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.8235  -22.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5661  -22.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6245  -21.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.2499  -22.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.9925  -22.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6765  -22.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6179  -23.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.4146  -22.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.0466  -21.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7934  -21.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8511  -20.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5805  -19.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2648  -20.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2113  -21.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4692  -21.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7694  -23.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4533  -23.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3905  -24.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0830  -25.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.0202  -25.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2820  -26.2341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.7042  -26.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8688  -21.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9231  -20.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1264  -22.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4367  -25.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7261  -25.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7261  -26.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0111  -26.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2963  -26.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2963  -25.6481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5812  -26.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2961  -23.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0110  -22.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5810  -22.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5810  -21.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6270  -24.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8687  -24.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8887  -25.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6594  -25.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1179  -24.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3234  -24.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    1.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -0.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931   -1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -2.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -2.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742   -3.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010   -3.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500   -4.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527   -4.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -5.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311   -6.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -6.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -7.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   -7.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754   -4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821   -4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -4.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2764   -5.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448   -5.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0417   -5.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441   -0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717   -1.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986   -0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8011   -1.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    0.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -0.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365   -6.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854   -8.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -7.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -6.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -8.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7729   -7.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7729   -8.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4922   -8.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2073   -8.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4922   -9.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2073   -9.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2073  -10.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4924  -10.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181  -10.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181  -11.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6332  -12.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3483  -11.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6332  -13.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3483  -13.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3483  -14.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6334  -14.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0633  -14.7149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0633  -15.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3485  -15.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6335  -15.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3485  -16.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6335  -17.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6335  -18.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487  -18.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9187  -18.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7782  -19.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4329  -19.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1960  -19.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3245  -20.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9834  -21.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8750  -21.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1120  -22.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5297  -22.3569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4214  -23.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0804  -23.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9719  -24.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8434  -23.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4939  -23.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2570  -23.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9117  -24.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7497  -22.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7497  -23.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4647  -22.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1712  -22.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1712  -23.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8947  -22.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8947  -21.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6053  -22.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3205  -22.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0353  -22.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0353  -23.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7504  -22.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4652  -22.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1760  -22.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1760  -21.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8910  -22.6952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6060  -22.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3209  -22.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3209  -23.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0317  -22.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7467  -22.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4617  -22.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4617  -21.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1766  -22.6949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6060  -21.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3209  -21.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8910  -21.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4652  -23.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1760  -23.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1760  -24.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8861  -25.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6010  -24.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6010  -23.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8872  -23.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3160  -25.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3205  -21.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0353  -21.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7907  -21.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3366  -20.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9247  -20.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1244  -20.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5688  -19.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8219  -18.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6265  -18.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1778  -19.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3898  -24.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0445  -25.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9361  -25.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8033  -24.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6625  -23.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5541  -24.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0078  -22.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2447  -23.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7423  -20.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3970  -21.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1558  -20.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2886  -22.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9187  -16.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078  -17.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9187  -15.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7741  -15.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7741  -16.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4892  -17.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4892  -18.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2042  -18.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9194  -18.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2042  -19.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0633  -13.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7739  -13.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0633  -12.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074  -12.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926  -11.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7733  -12.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627  -11.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7733  -13.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181   -9.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181   -8.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -8.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -9.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -6.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472   -7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472   -8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365   -8.5319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9464  -19.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5403  -18.4939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3610  -22.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0390  -22.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8284  -21.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0252  -21.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7290  -22.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6628   -8.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6628   -7.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9141  -22.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6617  -22.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9082  -21.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6500  -20.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6440  -20.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3858  -19.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3798  -18.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1216  -18.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6323  -18.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6654  -23.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9184  -23.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349   -9.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853   -9.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838  -10.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414   -9.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6788  -18.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2515  -17.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2611  -13.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899  -17.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6320  -11.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305  -11.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3745  -12.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3730  -13.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 60  1  0
 59 12  1  6
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  1
 31 32  1  0
 33 32  2  0
 34 33  1  0
 35 34  2  0
 36 35  1  0
 37 36  2  0
 32 37  1  0
 23 38  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 15 45  1  0
 45 46  1  0
 45 47  1  0
  9 48  1  6
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
  5 55  1  0
 55 56  1  6
 55 57  1  0
 57 58  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 59  1  0
  1 64  1  0
 66 65  1  6
 66 67  1  0
 67 68  2  0
 67 69  1  0
 70 69  1  1
 70 71  1  0
 71 72  2  0
 71 73  1  0
 73 74  1  0
 74 75  1  6
 74 76  1  0
 76 77  2  0
 76 78  1  0
 79 78  1  1
 79 80  1  0
 80 81  2  0
 80 82  1  0
 83 82  1  6
 83 84  1  0
 83 85  1  0
 79 86  1  0
 86 87  1  0
 88 87  2  0
 89 88  1  0
 90 89  2  0
 91 90  1  0
 87 91  1  0
 70 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 96 98  2  0
 66 99  1  0
 99100  1  0
 84101  1  0
 84102  2  0
 85103  1  0
103104  1  0
104105  1  0
104106  2  0
108107  1  6
108109  1  0
109110  2  0
109111  1  0
112111  1  1
112113  1  0
113114  2  0
113115  1  0
116115  1  6
116117  1  0
117118  2  0
117119  1  0
120119  1  1
120121  1  0
121122  2  0
121123  1  0
123124  1  0
124125  1  0
125126  2  0
125127  1  0
128127  1  6
128129  1  0
129130  2  0
129131  1  0
131132  1  0
132133  1  6
133134  2  0
133135  1  0
136135  1  1
136137  1  0
137138  2  0
137139  1  0
140139  1  6
140141  1  0
141142  2  0
141143  1  0
143144  1  0
144145  1  0
145146  2  0
145233  1  0
234147  1  1
147148  2  0
147149  1  0
149150  1  0
150151  1  6
150152  1  0
152153  2  0
152154  1  0
154155  1  0
155156  1  0
156157  2  0
156158  1  0
158159  1  0
159160  1  0
160161  2  0
160162  1  0
163162  1  1
163164  1  0
164165  2  0
164166  1  0
166167  1  0
167168  1  0
168169  2  0
168170  1  0
163171  1  0
171172  1  1
171173  1  0
159174  1  6
174175  1  0
176175  2  0
177176  1  0
178177  2  0
179178  1  0
180179  2  0
175180  1  0
178181  1  0
155182  1  1
182183  1  0
184183  2  0
185184  1  0
186185  1  0
187186  2  0
183187  1  0
188187  1  0
189188  2  0
190189  1  0
191190  2  0
186191  1  0
144192  1  6
192193  1  0
193194  2  0
193195  1  0
140196  1  0
196197  1  1
196198  1  0
198199  1  0
136200  1  0
200201  1  0
201202  2  0
201203  1  0
128204  1  0
204205  1  6
204206  1  0
124207  1  1
207208  1  0
208209  1  0
209210  1  0
210211  1  0
211212  1  0
211213  2  0
120214  1  0
214215  1  1
214216  1  0
116217  1  0
217218  1  0
218219  1  0
219220  2  0
219221  1  0
112222  1  0
222223  1  0
108224  1  0
224225  1  0
107226  1  0
226227  2  0
226228  1  0
228101  1  0
228229  1  6
229230  1  0
132231  1  0
231232  1  0
233234  1  0
234235  1  0
235236  1  0
236237  1  0
237233  1  0
223238  1  0
238239  1  0
170240  1  0
240241  1  0
240242  1  1
242243  1  0
243244  1  0
244245  1  0
245246  1  0
246247  1  0
246248  2  0
241249  1  0
249 64  1  0
249250  2  0
230251  1  0
251252  1  0
252253  1  0
252254  2  0
232255  1  0
255256  1  0
256257  1  0
256258  2  0
253259  1  0
259260  1  0
260261  1  0
261262  1  0
262257  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740736

   ---

Molecule Features

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: 3730.27

Molecular Weight (Monoisotopic): 3727.8689

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. Pflimlin E,Lear S,Lee C,Yu S,Zou H,To A,Joseph S,Nguyen-Tran V,Tremblay MS,Shen W.  (2019)  Design of a Long-Acting and Selective MEG-Fatty Acid Stapled Prolactin-Releasing Peptide Analog.,  10  (8): [PMID:31413801] [10.1021/acsmedchemlett.9b00182]

Source

Source(1):

• Scientific Literature