General Information of the Compound
| Compound ID |
CP0955097
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| Compound Name |
(S)-N1-((2R,5S,8S,11S,14S)-11-((1H-indol-3-yl)methyl)-1-amino-8-(4-aminobutyl)-15-(1H-indol-3-yl)-2-(mercaptomethyl)-5-(4-methoxybenzyl)-1,4,7,10,13-pentaoxo-3,6,9,12-tetraazapentadecan-14-yl)-2-aminosuccinamide
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| Formula |
C45H57N11O8S
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| Molecular Weight |
912.087
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CS)C(N)=O)cc1
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| InChI |
InChI=1S/C45H57N11O8S/c1-64-28-15-13-25(14-16-28)18-35(43(61)56-38(24-65)40(49)58)54-42(60)34(12-6-7-17-46)52-44(62)37(20-27-23-51-33-11-5-3-9-30(27)33)55-45(63)36(53-41(59)31(47)21-39(48)57)19-26-22-50-32-10-4-2-8-29(26)32/h2-5,8-11,13-16,22-23,31,34-38,50-51,65H,6-7,12,17-21,24,46-47H2,1H3,(H2,48,57)(H2,49,58)(H,52,62)(H,53,59)(H,54,60)(H,55,63)(H,56,61)/t31-,34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
ZUNOWJGLJRIHCF-DLXWRWKMSA-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