General Information of the Compound
| Compound ID |
CP0954309
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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-hydroxybenzyl)-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 |
C44H55N11O8S
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| Molecular Weight |
898.06
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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)cc1)C(=O)N[C@@H](CS)C(N)=O
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| InChI |
InChI=1S/C44H55N11O8S/c45-16-6-5-11-33(41(60)53-34(17-24-12-14-27(56)15-13-24)42(61)55-37(23-64)39(48)58)51-43(62)36(19-26-22-50-32-10-4-2-8-29(26)32)54-44(63)35(52-40(59)30(46)20-38(47)57)18-25-21-49-31-9-3-1-7-28(25)31/h1-4,7-10,12-15,21-22,30,33-37,49-50,56,64H,5-6,11,16-20,23,45-46H2,(H2,47,57)(H2,48,58)(H,51,62)(H,52,59)(H,53,60)(H,54,63)(H,55,61)/t30-,33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
JHCHYBNTDMCXJL-BPAOWUMVSA-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