General Information of the Compound
| Compound ID |
CP0957897
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| Compound Name |
(S)-N1-((2S,5S,8S,11S,14S,15R)-5-((1H-indol-3-yl)methyl)-8-(4-aminobutyl)-14-carbamoyl-15-hydroxy-11-(4-hydroxybenzyl)-1-(1H-indol-3-yl)-3,6,9,12-tetraoxo-4,7,10,13-tetraazahexadecan-2-yl)-2-aminosuccinamide
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| Formula |
C45H57N11O9
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| Molecular Weight |
896.019
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C45H57N11O9/c1-24(57)39(40(49)60)56-45(65)35(18-25-13-15-28(58)16-14-25)54-42(62)34(12-6-7-17-46)52-43(63)37(20-27-23-51-33-11-5-3-9-30(27)33)55-44(64)36(53-41(61)31(47)21-38(48)59)19-26-22-50-32-10-4-2-8-29(26)32/h2-5,8-11,13-16,22-24,31,34-37,39,50-51,57-58H,6-7,12,17-21,46-47H2,1H3,(H2,48,59)(H2,49,60)(H,52,63)(H,53,61)(H,54,62)(H,55,64)(H,56,65)/t24-,31+,34+,35+,36+,37+,39+/m1/s1
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| InChIKey |
QYXABJILOMKVOP-PMPNJECKSA-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