General Information of the Compound
| Compound ID |
CP0931048
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| Compound Name |
(1S,2S)-2-((4S,7S,10S,13S)-10-benzyl-7-(2-carboxyethyl)-4-((6-chloro-1H-indol-3-yl)methyl)-14-(4-(hydroxy(phosphono)methyl)phenyl)-3,6,9,12-tetraoxo-2,5,8,11-tetraazatetradecan-13-ylcarbamoyl)cyclohexanecarboxylic acid
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| Structure |
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| Formula |
C44H52ClN6O13P
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| Molecular Weight |
939.356
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| Canonical SMILES |
CNC(=O)[C@@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(O)P(=O)(O)O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
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| InChI |
InChI=1S/C44H52ClN6O13P/c1-46-39(55)36(21-27-23-47-33-22-28(45)15-16-29(27)33)51-40(56)32(17-18-37(52)53)48-41(57)35(19-24-7-3-2-4-8-24)50-42(58)34(49-38(54)30-9-5-6-10-31(30)43(59)60)20-25-11-13-26(14-12-25)44(61)65(62,63)64/h2-4,7-8,11-16,22-23,30-32,34-36,44,47,61H,5-6,9-10,17-21H2,1H3,(H,46,55)(H,48,57)(H,49,54)(H,50,58)(H,51,56)(H,52,53)(H,59,60)(H2,62,63,64)/t30-,31-,32-,34-,35-,36+,44?/m0/s1
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| InChIKey |
GOAPHPOYMOCKTH-XKPZMNSZSA-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