General Information of the Compound
| Compound ID |
CP0882072
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| Compound Name |
(S)-1-((S)-2-((S)-2-(1-((3S,6S,9S,12S)-3-((1H-imidazol-4-yl)methyl)-12-((1H-imidazol-5-yl)methyl)-6-((1H-indol-3-yl)methyl)-9-(hydroxymethyl)-1,4,7,10-tetraoxo-1-((S)-5-oxopyrrolidin-2-yl)-2,5,8,11-tetraazatridecanamido)cyclohexanecarboxamido)-3-(1H-indol-3-yl)propanamido)-3-(4-hydroxyphenyl)propanoyl)-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C65H77N17O13
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| Molecular Weight |
1304.437
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| Canonical SMILES |
NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCC(=O)N2)CCCCC1
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| InChI |
InChI=1S/C65H77N17O13/c66-54(85)32-71-62(93)53-13-8-22-82(53)63(94)51(23-36-14-16-41(84)17-15-36)78-58(89)48(25-38-29-70-45-12-5-3-10-43(38)45)80-64(95)65(20-6-1-7-21-65)81-61(92)50(27-40-31-68-35-73-40)77-60(91)52(33-83)79-57(88)47(24-37-28-69-44-11-4-2-9-42(37)44)75-59(90)49(26-39-30-67-34-72-39)76-56(87)46-18-19-55(86)74-46/h2-5,9-12,14-17,28-31,34-35,46-53,69-70,83-84H,1,6-8,13,18-27,32-33H2,(H2,66,85)(H,67,72)(H,68,73)(H,71,93)(H,74,86)(H,75,90)(H,76,87)(H,77,91)(H,78,89)(H,79,88)(H,80,95)(H,81,92)/t46-,47-,48+,49-,50-,51+,52-,53-/m0/s1
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| InChIKey |
VAFXBKKWXOPIGN-IIFIPTEVSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound