General Information of the Compound
Compound ID |
CP0943563
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Compound Name |
(S)-N1-((2R,5S,8S,11S,14S)-11-((1H-indol-3-yl)methyl)-1-amino-8-(4-aminobutyl)-5-(4-hydroxy-3-nitrobenzyl)-15-(1H-indol-3-yl)-2-(mercaptomethyl)-1,4,7,10,13-pentaoxo-3,6,9,12-tetraazapentadecan-14-yl)-2-aminosuccinamide
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Formula |
C44H54N12O10S
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Molecular Weight |
943.057
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Canonical SMILES |
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CS)C(N)=O
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InChI |
InChI=1S/C44H54N12O10S/c45-14-6-5-11-31(41(61)53-32(42(62)55-35(22-67)39(48)59)15-23-12-13-37(57)36(16-23)56(65)66)51-43(63)34(18-25-21-50-30-10-4-2-8-27(25)30)54-44(64)33(52-40(60)28(46)19-38(47)58)17-24-20-49-29-9-3-1-7-26(24)29/h1-4,7-10,12-13,16,20-21,28,31-35,49-50,57,67H,5-6,11,14-15,17-19,22,45-46H2,(H2,47,58)(H2,48,59)(H,51,63)(H,52,60)(H,53,61)(H,54,64)(H,55,62)/t28-,31-,32-,33-,34-,35-/m0/s1
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InChIKey |
WCWHFQQUOOQBDX-DATVRVMLSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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