General Information of the Compound
| Compound ID |
CP0882713
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| Compound Name |
(2S)-N1-((2R,5S,8S,11S)-11-((1H-indol-3-yl)methyl)-1-amino-8-(4-aminobutyl)-5-(4-hydroxybenzyl)-2-(mercaptomethyl)-15-(naphthalen-2-yl)-1,4,7,10,13-pentaoxo-3,6,9,12-tetraazapentadecan-14-yl)-2-aminosuccinamide
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| Formula |
C46H56N10O8S
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| Molecular Weight |
909.083
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| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)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/C46H56N10O8S/c47-18-6-5-11-35(43(61)54-36(20-26-13-16-31(57)17-14-26)45(63)56-39(25-65)41(50)59)52-46(64)38(22-30-24-51-34-10-4-3-9-32(30)34)55-44(62)37(53-42(60)33(48)23-40(49)58)21-27-12-15-28-7-1-2-8-29(28)19-27/h1-4,7-10,12-17,19,24,33,35-39,51,57,65H,5-6,11,18,20-23,25,47-48H2,(H2,49,58)(H2,50,59)(H,52,64)(H,53,60)(H,54,61)(H,55,62)(H,56,63)/t33-,35-,36-,37?,38-,39-/m0/s1
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| InChIKey |
MKYPIHXVIAPFRW-PSABTTIRSA-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