General Information of the Compound
| Compound ID |
CP0938804
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| Compound Name |
(1S,2S)-2-((4S,7S,10S,13S)-10-benzyl-7-(2-carboxyethyl)-4-(4-chlorobenzyl)-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 |
C42H51ClN5O13P
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| Molecular Weight |
900.319
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| Canonical SMILES |
CNC(=O)[C@H](Cc1ccc(Cl)cc1)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/C42H51ClN5O13P/c1-44-37(52)32(22-26-13-17-28(43)18-14-26)47-38(53)31(19-20-35(49)50)45-39(54)34(21-24-7-3-2-4-8-24)48-40(55)33(46-36(51)29-9-5-6-10-30(29)41(56)57)23-25-11-15-27(16-12-25)42(58)62(59,60)61/h2-4,7-8,11-18,29-34,42,58H,5-6,9-10,19-23H2,1H3,(H,44,52)(H,45,54)(H,46,51)(H,47,53)(H,48,55)(H,49,50)(H,56,57)(H2,59,60,61)/t29-,30-,31-,32-,33-,34-,42?/m0/s1
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| InChIKey |
YGXVSVUAZJKERP-GBUPFABJSA-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