(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-3-((2S,5S,8S,11S,14S,17S,20S,23S,24R)-11-((1H-indol-3-yl)methyl)-20-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-23-carbamoyl-24-hydroxy-14-isobutyl-5-isopropyl-17-(2-(methylthio)ethyl)-3,6,9,12,15,18,21-heptaoxo-1-phenyl-4,7,10,13,16,19,22-heptaazapentacosan-2-ylcarbamoyl)-39-((S)-2-((2S,3R)-2-((S)-2-amino-3-(naphthalen-2-yl)propanamido)-3-hydroxybutanamido)-3-hydroxypropanamido)-6-(3-amino-3-oxopropyl)-30-(4-aminobutyl)-21-(carboxymethyl)-12,15-bis(3-guanidinopropyl)-27,36-bis(4-hydroxybenzyl)-18,33-bis(hydroxymethyl)-24-isobutyl-9-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazadotetracontane-1,42-dioic acid

ID: ALA4875003

PubChem CID: 164627630

Max Phase: Preclinical

Molecular Formula: C138H200N36O40S

Molecular Weight: 3035.40

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O

Standard InChI: InChI=1S/C138H200N36O40S/c1-67(2)52-92(123(201)158-91(47-51-215-10)122(200)166-98(60-106(143)184)131(209)173-111(71(8)178)113(144)191)161-127(205)97(59-79-63-151-84-27-17-16-26-82(79)84)165-120(198)89(42-45-105(142)183)159-135(213)110(69(5)6)172-130(208)96(56-73-22-12-11-13-23-73)164-128(206)99(61-108(187)188)167-119(197)88(41-44-104(141)182)153-114(192)70(7)152-116(194)86(29-20-49-149-137(145)146)154-117(195)87(30-21-50-150-138(147)148)156-133(211)102(65-176)170-129(207)100(62-109(189)190)168-124(202)93(53-68(3)4)160-125(203)94(57-74-32-37-80(180)38-33-74)162-118(196)85(28-18-19-48-139)155-132(210)101(64-175)169-126(204)95(58-75-34-39-81(181)40-35-75)163-121(199)90(43-46-107(185)186)157-134(212)103(66-177)171-136(214)112(72(9)179)174-115(193)83(140)55-76-31-36-77-24-14-15-25-78(77)54-76/h11-17,22-27,31-40,54,63,67-72,83,85-103,110-112,151,175-181H,18-21,28-30,41-53,55-62,64-66,139-140H2,1-10H3,(H2,141,182)(H2,142,183)(H2,143,184)(H2,144,191)(H,152,194)(H,153,192)(H,154,195)(H,155,210)(H,156,211)(H,157,212)(H,158,201)(H,159,213)(H,160,203)(H,161,205)(H,162,196)(H,163,199)(H,164,206)(H,165,198)(H,166,200)(H,167,197)(H,168,202)(H,169,204)(H,170,207)(H,171,214)(H,172,208)(H,173,209)(H,174,193)(H,185,186)(H,187,188)(H,189,190)(H4,145,146,149)(H4,147,148,150)/t70-,71+,72+,83-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,110-,111-,112-/m0/s1

Standard InChI Key: AYKFBPKKKPHHNX-TZGDBOEKSA-N

Molfile:

 
     RDKit          2D

215221  0  0  0  0  0  0  0  0999 V2000
    3.7107   -3.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -3.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -4.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -2.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933   -3.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696   -4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696   -4.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399   -5.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349   -4.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7051   -3.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4183   -4.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4183   -3.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7051   -2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1313   -1.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8499   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1702   -3.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531   -4.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5709   -2.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5709   -3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531   -4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740   -6.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5709   -5.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2829   -4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9991   -5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0011   -6.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861   -6.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8510   -6.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3157   -4.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910   -3.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7041   -4.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7041   -3.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8364   -2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4540   -3.6381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1417   -4.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8596   -2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8596   -3.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1417   -4.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8596   -5.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8596   -6.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5732   -6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6990   -7.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6035   -4.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2849   -3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9980   -4.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9980   -3.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2849   -2.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9980   -2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7126   -2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4230   -2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4252   -1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7095   -1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2542   -1.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7450   -3.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4354   -4.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1531   -2.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1531   -3.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4354   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1531   -5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1531   -6.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8667   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8947   -4.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5819   -3.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2950   -4.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2950   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5819   -2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2950   -2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2950   -1.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1111   -2.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0391   -3.6298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7363   -4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4540   -2.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4540   -3.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7363   -4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5505   -5.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3403   -1.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2697   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6239    0.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0546    0.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1898   -4.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8851   -3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5981   -4.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5981   -4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8851   -2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5981   -2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5981   -1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4924   -6.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4335   -7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7795   -7.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2103   -7.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3374   -3.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0408   -4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7587   -2.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7587   -3.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0408   -4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7587   -5.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7587   -6.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4932   -4.0535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1953   -3.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9084   -4.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1953   -2.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9084   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6444   -3.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3479   -4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0656   -2.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0656   -3.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3479   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0656   -5.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0656   -6.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7792   -6.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4113   -6.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7990   -4.0535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5058   -3.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2188   -4.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2188   -4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5058   -2.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2188   -2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2188   -1.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9824   -2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9503   -3.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6610   -4.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3788   -2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3788   -3.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6610   -4.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3819   -6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3788   -5.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0908   -4.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8070   -5.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8085   -6.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0939   -6.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1093   -4.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8226   -3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5357   -4.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5357   -4.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8226   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5357   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1091   -2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2636   -3.6252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9779   -4.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6958   -2.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6958   -3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9779   -4.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6958   -5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6958   -6.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4094   -6.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0120   -6.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4232   -4.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1392   -3.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8522   -4.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.8522   -4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1392   -2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6052   -2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8522   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1690   -2.1015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9380   -1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7431   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9944   -0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4447    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6395   -0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3841   -0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5763   -3.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.2923   -4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0100   -2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.0100   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2923   -4.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0100   -5.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0100   -6.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7236   -4.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7344   -4.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.4545   -3.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1675   -4.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.1675   -4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4545   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1675   -2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1675   -1.5573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   48.8806   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.8876   -3.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.6088   -4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.3266   -2.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.3266   -3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.6088   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.3266   -5.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.3266   -6.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.0402   -4.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.0355   -4.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.7532   -3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4663   -4.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.4663   -4.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.7532   -2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4663   -2.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.0355   -2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.1799   -3.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -3.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -3.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -6.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -5.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -4.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -6.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -6.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -7.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -7.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -6.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -2.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0
 11 14  1  0
 17 23  1  0
 26 35  1  0
 38 41  1  0
 44 50  1  0
 53 62  1  0
 65 70  1  0
 73 78  1  0
 81 88  1  0
 91 99  1  0
102106  1  0
110111  1  0
114120  1  0
123128  1  0
131139  1  0
142146  1  0
149155  1  0
158169  1  0
172177  1  0
180185  1  0
188193  1  0
196200  1  0
  2  1  1  1
  2  4  1  0
  4  3  2  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
  8  9  1  0
  9 11  1  0
 11 10  2  0
  9 12  1  6
 12 13  1  0
 14 15  1  0
 15 17  1  0
 17 16  2  0
 15 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 26  1  0
 26 25  2  0
 24 27  1  6
 27 29  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 32 34  1  0
 35 36  1  0
 36 38  1  0
 38 37  2  0
 36 39  1  1
 39 40  1  0
 41 42  1  0
 42 44  1  0
 44 43  2  0
 42 45  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 50 51  1  0
 51 53  1  0
 53 52  2  0
 51 54  1  1
 54 56  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
 59 61  1  0
 62 63  1  0
 63 65  1  0
 65 64  2  0
 63 66  1  6
 66 67  1  0
 67 68  1  0
 67 69  1  0
 70 71  1  0
 71 73  1  0
 73 72  2  0
 71 74  1  1
 74 75  1  0
 75 76  2  0
 75 77  1  0
 78 79  1  0
 79 81  1  0
 81 80  2  0
 79 82  1  6
 82 83  1  0
 84 85  1  0
 85 86  1  0
 85 87  2  0
 88 89  1  0
 89 91  1  0
 91 90  2  0
 89 92  1  1
 92 93  1  0
 93 94  1  0
 94 84  1  0
 95 96  1  0
 96 97  1  0
 96 98  2  0
 99100  1  0
100102  1  0
102101  2  0
100103  1  6
103104  1  0
104105  1  0
105 95  1  0
106107  1  0
107110  1  0
110108  2  0
107109  1  1
111112  1  0
112114  1  0
114113  2  0
112115  1  6
115116  1  0
116117  1  0
117118  2  0
117119  1  0
120121  1  0
121123  1  0
123122  2  0
121124  1  1
124125  1  0
125126  2  0
125127  1  0
128129  1  0
129131  1  0
131130  2  0
129132  1  6
132134  1  0
133134  2  0
134135  1  0
135136  2  0
136137  1  0
137138  2  0
138133  1  0
139140  1  0
140142  1  0
142141  2  0
140143  1  1
143144  1  0
143145  1  0
146147  1  0
147149  1  0
149148  2  0
147150  1  6
150151  1  0
151152  1  0
152153  2  0
152154  1  0
155156  1  0
156158  1  0
158157  2  0
156159  1  1
159161  1  0
160161  2  0
161163  1  0
162160  1  0
164162  1  0
163164  2  0
164165  1  0
165166  2  0
166167  1  0
167168  2  0
168163  1  0
169170  1  0
170172  1  0
172171  2  0
170173  1  6
173174  1  0
174175  1  0
174176  1  0
177178  1  0
178180  1  0
180179  2  0
178181  1  1
181182  1  0
182183  1  0
183184  1  0
185186  1  0
186188  1  0
188187  2  0
186189  1  6
189190  1  0
190191  2  0
190192  1  0
194193  1  1
194196  1  0
196195  2  0
194197  1  0
197198  1  1
197199  1  0
201202  1  0
202203  1  0
202204  1  6
204205  1  0
205206  2  0
206210  1  0
209207  1  0
207208  2  0
208205  1  0
209210  1  0
210211  2  0
211212  1  0
212213  2  0
213214  1  0
214209  2  0
203215  2  0
203  1  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: 3035.40	Molecular Weight (Monoisotopic): 3033.4443	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. Yang B, Gelfanov VM, Perez-Tilve D, DuBois B, Rohlfs R, Levy J, Douros JD, Finan B, Mayer JP, DiMarchi RD.. (2021) Optimization of Truncated Glucagon Peptides to Achieve Selective, High Potency, Full Antagonists., 64 (8.0): [PMID:33821647] [10.1021/acs.jmedchem.0c02069]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source