General Information of the Compound
| Compound ID |
CP0938805
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| Compound Name |
(1S,2S)-2-((4R,7S,10S,13S)-4-((1H-indol-3-yl)methyl)-10-benzyl-7-(2-carboxyethyl)-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 |
C44H53N6O13P
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| Molecular Weight |
904.911
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| Canonical SMILES |
CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)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/C44H53N6O13P/c1-45-39(54)36(23-28-24-46-32-14-8-7-11-29(28)32)50-40(55)33(19-20-37(51)52)47-41(56)35(21-25-9-3-2-4-10-25)49-42(57)34(48-38(53)30-12-5-6-13-31(30)43(58)59)22-26-15-17-27(18-16-26)44(60)64(61,62)63/h2-4,7-11,14-18,24,30-31,33-36,44,46,60H,5-6,12-13,19-23H2,1H3,(H,45,54)(H,47,56)(H,48,53)(H,49,57)(H,50,55)(H,51,52)(H,58,59)(H2,61,62,63)/t30-,31-,33-,34-,35-,36+,44?/m0/s1
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| InChIKey |
UWBZTHUXMSEFAN-VKZBBUAVSA-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