General Information of the Compound
| Compound ID |
CP0889395
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| Compound Name |
(4S,7S,10S,13S,16S)-4-((1H-indol-3-yl)methyl)-16-acetamido-10-benzyl-7-(2-carboxyethyl)-13-(4-(hydroxy(phosphono)methyl)benzyl)-3,6,9,12,15-pentaoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid
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| Structure |
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| Formula |
C42H50N7O14P
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| Molecular Weight |
907.871
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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](CC(=O)O)NC(C)=O
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| InChI |
InChI=1S/C42H50N7O14P/c1-23(50)45-34(21-36(53)54)41(59)48-32(19-25-12-14-26(15-13-25)42(60)64(61,62)63)40(58)47-31(18-24-8-4-3-5-9-24)39(57)46-30(16-17-35(51)52)38(56)49-33(37(55)43-2)20-27-22-44-29-11-7-6-10-28(27)29/h3-15,22,30-34,42,44,60H,16-21H2,1-2H3,(H,43,55)(H,45,50)(H,46,57)(H,47,58)(H,48,59)(H,49,56)(H,51,52)(H,53,54)(H2,61,62,63)/t30-,31-,32-,33-,34-,42?/m0/s1
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| InChIKey |
PHMZHIHAQDFNPM-LMOWZDLESA-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