(3S,6S,9S,12S,15S,18S,21S)-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)-6-(3-amino-3-oxopropyl)-21-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-26-amino-8,17-bis(4-aminobutyl)-5,14-bis(4-hydroxybenzyl)-23-((R)-1-hydroxyethyl)-11,20-bis(hydroxymethyl)-2-isobutyl-4,7,10,13,16,19,22,25-octaoxo-27-phenyl-3,6,9,12,15,18,21,24-octaazaheptacosanamido)-12,15-bis(3-guanidinopropyl)-18-(hydroxymethyl)-9-methyl-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatricosane-1,23-dioic acid

ID: ALA4873721

PubChem CID: 164621209

Max Phase: Preclinical

Molecular Formula: C135H203N37O38S

Molecular Weight: 2984.40

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](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[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/C135H203N37O38S/c1-67(2)53-90(120(197)156-89(47-52-211-10)119(196)164-96(60-104(141)182)128(205)171-108(71(8)176)110(142)187)159-124(201)95(59-77-63-149-82-30-18-17-29-80(77)82)163-118(195)88(44-46-103(140)181)157-132(209)107(69(5)6)170-127(204)94(56-74-27-15-12-16-28-74)162-125(202)97(61-105(183)184)165-117(194)87(43-45-102(139)180)151-111(188)70(7)150-113(190)85(33-23-50-147-134(143)144)152-114(191)86(34-24-51-148-135(145)146)155-130(207)100(65-174)168-126(203)98(62-106(185)186)166-121(198)91(54-68(3)4)158-122(199)92(57-75-35-39-78(178)40-36-75)160-115(192)83(31-19-21-48-136)153-129(206)99(64-173)167-123(200)93(58-76-37-41-79(179)42-38-76)161-116(193)84(32-20-22-49-137)154-131(208)101(66-175)169-133(210)109(72(9)177)172-112(189)81(138)55-73-25-13-11-14-26-73/h11-18,25-30,35-42,63,67-72,81,83-101,107-109,149,173-179H,19-24,31-34,43-62,64-66,136-138H2,1-10H3,(H2,139,180)(H2,140,181)(H2,141,182)(H2,142,187)(H,150,190)(H,151,188)(H,152,191)(H,153,206)(H,154,208)(H,155,207)(H,156,197)(H,157,209)(H,158,199)(H,159,201)(H,160,192)(H,161,193)(H,162,202)(H,163,195)(H,164,196)(H,165,194)(H,166,198)(H,167,200)(H,168,203)(H,169,210)(H,170,204)(H,171,205)(H,172,189)(H,183,184)(H,185,186)(H4,143,144,147)(H4,145,146,148)/t70-,71+,72+,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,107-,108-,109-/m0/s1

Standard InChI Key: BZPYDUFQFNJPLZ-OQXMJBBDSA-N

Molfile:

 
     RDKit          2D

211216  0  0  0  0  0  0  0  0999 V2000
    0.0117   -6.7007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -6.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -7.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -6.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -4.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -5.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -5.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -4.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -3.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -6.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -6.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -6.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -7.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -7.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   -7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -6.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -6.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -7.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -6.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -5.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -4.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -6.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561   -6.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8693   -5.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8693   -6.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561   -7.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8693   -7.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8693   -8.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826   -9.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7217   -9.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212   -6.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   -7.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   -6.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -5.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0247   -4.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   -4.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7380   -5.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4544   -4.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521   -4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7412   -3.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663   -6.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4458   -6.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1590   -5.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1590   -6.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4458   -7.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834   -7.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9081   -6.6476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5973   -6.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3111   -7.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3111   -6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5973   -5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3111   -4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3111   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290   -3.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1469   -2.8762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0534   -6.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7388   -6.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4520   -5.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4520   -6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7388   -7.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4489   -8.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4520   -7.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1627   -7.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8775   -7.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8755   -8.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1596   -9.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7008   -9.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1982   -6.6482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8944   -6.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6082   -7.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6082   -6.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8944   -5.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6082   -4.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6082   -4.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3261   -5.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3481   -6.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0413   -6.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7505   -5.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7505   -6.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0413   -7.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7505   -7.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7505   -8.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5587   -7.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4944   -6.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1930   -6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9068   -7.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9068   -6.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1930   -5.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9983   -4.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7879   -9.1197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7152   -9.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0751  -10.3545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5021  -10.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6429   -6.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393   -6.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0485   -5.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0485   -6.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393   -7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0485   -7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0485   -8.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9394   -3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8754   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2261   -2.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6531   -2.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7880   -6.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4907   -6.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2045   -7.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2045   -6.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4907   -5.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2045   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2045   -4.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9394   -6.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6429   -6.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3561   -5.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6429   -7.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3561   -6.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0914   -6.6475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8002   -6.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5140   -7.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5140   -6.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8002   -5.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5140   -4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5140   -4.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2320   -3.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8605   -3.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2461   -6.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9545   -6.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6676   -5.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6676   -6.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9545   -7.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6676   -7.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6676   -8.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4242   -7.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3995   -6.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1121   -6.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8259   -7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8259   -6.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1121   -5.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8290   -4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8259   -4.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5422   -5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2586   -4.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2560   -4.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5453   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5551   -6.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2679   -6.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9812   -5.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9812   -6.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2679   -7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9812   -7.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5500   -7.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7093   -6.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.4256   -6.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1393   -7.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1393   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4256   -5.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1393   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1393   -4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8573   -3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4523   -3.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.8656   -6.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.5828   -6.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2961   -5.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2961   -6.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5828   -7.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0451   -7.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2961   -7.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6090   -8.1699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.3777   -8.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1831   -8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4386   -9.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8845  -10.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0792  -10.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8237   -9.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0204   -6.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.7400   -6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4538   -7.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.4538   -6.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7400   -5.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4538   -4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4538   -4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1718   -5.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1769   -6.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.8983   -6.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6074   -5.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.6074   -6.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8983   -7.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6074   -7.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6074   -8.7114    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   47.3206   -9.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3288   -6.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.0502   -6.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7639   -7.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.7639   -6.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0502   -5.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7639   -4.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7639   -4.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.4819   -5.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.4771   -6.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.1952   -6.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9042   -5.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.9042   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.1952   -7.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9042   -7.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.4771   -7.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.6222   -6.6538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  1  0
 15 19  1  0
 22 25  1  0
 28 34  1  0
 37 46  1  0
 49 52  1  0
 55 61  1  0
 64 73  1  0
 76 81  1  0
 84 89  1  0
 92 99  1  0
102110  1  0
113117  1  0
121122  1  0
125131  1  0
134139  1  0
142150  1  0
153157  1  0
160166  1  0
169180  1  0
183188  1  0
191196  1  0
199204  1  0
207211  1  0
  1  2  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  1
  5  7  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 13 12  1  6
 13 15  1  0
 15 14  2  0
 13 16  1  0
 16 17  1  6
 16 18  1  0
 19 20  1  0
 20 22  1  0
 22 21  2  0
 20 23  1  1
 23 24  1  0
 25 26  1  0
 26 28  1  0
 28 27  2  0
 26 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 34 35  1  0
 35 37  1  0
 37 36  2  0
 35 38  1  1
 38 40  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 43 45  1  0
 46 47  1  0
 47 49  1  0
 49 48  2  0
 47 50  1  6
 50 51  1  0
 52 53  1  0
 53 55  1  0
 55 54  2  0
 53 56  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 61 62  1  0
 62 64  1  0
 64 63  2  0
 62 65  1  6
 65 67  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 66  1  0
 70 72  1  0
 73 74  1  0
 74 76  1  0
 76 75  2  0
 74 77  1  1
 77 78  1  0
 78 79  1  0
 78 80  1  0
 81 82  1  0
 82 84  1  0
 84 83  2  0
 82 85  1  6
 85 86  1  0
 86 87  2  0
 86 88  1  0
 89 90  1  0
 90 92  1  0
 92 91  2  0
 90 93  1  1
 93 94  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
107108  1  0
107109  2  0
110111  1  0
111113  1  0
113112  2  0
111114  1  1
114115  1  0
115116  1  0
116106  1  0
117118  1  0
118121  1  0
121119  2  0
118120  1  6
122123  1  0
123125  1  0
125124  2  0
123126  1  1
126127  1  0
127128  1  0
128129  2  0
128130  1  0
131132  1  0
132134  1  0
134133  2  0
132135  1  6
135136  1  0
136137  2  0
136138  1  0
139140  1  0
140142  1  0
142141  2  0
140143  1  1
143145  1  0
144145  2  0
145146  1  0
146147  2  0
147148  1  0
148149  2  0
149144  1  0
150151  1  0
151153  1  0
153152  2  0
151154  1  6
154155  1  0
154156  1  0
157158  1  0
158160  1  0
160159  2  0
158161  1  1
161162  1  0
162163  1  0
163164  2  0
163165  1  0
166167  1  0
167169  1  0
169168  2  0
167170  1  6
170172  1  0
171172  2  0
172174  1  0
173171  1  0
175173  1  0
174175  2  0
175176  1  0
176177  2  0
177178  1  0
178179  2  0
179174  1  0
180181  1  0
181183  1  0
183182  2  0
181184  1  1
184185  1  0
185186  1  0
185187  1  0
188189  1  0
189191  1  0
191190  2  0
189192  1  6
192193  1  0
193194  1  0
194195  1  0
196197  1  0
197199  1  0
199198  2  0
197200  1  1
200201  1  0
201202  2  0
201203  1  0
205204  1  6
205207  1  0
207206  2  0
205208  1  0
208209  1  6
208210  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: 2984.40	Molecular Weight (Monoisotopic): 2982.4810	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