General Information of the Compound
| Compound ID |
CP0877536
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| Compound Name |
(4S,7S,10S,13S,16S)-16-acetamido-10-benzyl-7-(2-carboxyethyl)-4-((6-chloro-1H-indol-3-yl)methyl)-13-(4-(hydroxy(phosphono)methyl)benzyl)-3,6,9,12,15-pentaoxo-2,5,8,11,14-pentaazanonadecan-19-oic acid
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| Structure |
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| Formula |
C43H51ClN7O14P
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| Molecular Weight |
956.343
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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](CCC(=O)O)NC(C)=O
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| InChI |
InChI=1S/C43H51ClN7O14P/c1-23(52)47-30(14-16-36(53)54)39(58)49-34(19-25-8-10-26(11-9-25)43(62)66(63,64)65)42(61)50-33(18-24-6-4-3-5-7-24)41(60)48-31(15-17-37(55)56)40(59)51-35(38(57)45-2)20-27-22-46-32-21-28(44)12-13-29(27)32/h3-13,21-22,30-31,33-35,43,46,62H,14-20H2,1-2H3,(H,45,57)(H,47,52)(H,48,60)(H,49,58)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H2,63,64,65)/t30-,31-,33-,34-,35-,43?/m0/s1
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| InChIKey |
QMEKQDNXRWWIJE-VDRVPHGASA-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