General Information of the Compound
| Compound ID |
CP0504122
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| Compound Name |
(S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid {(S)-1-[2-(1H-indol-3-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-amide
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| Structure |
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| Formula |
C32H34ClN5O2S
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| Molecular Weight |
588.177
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| Canonical SMILES |
Clc1ccccc1CNC(=S)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
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| InChI |
InChI=1S/C32H34ClN5O2S/c33-26-13-6-4-11-24(26)21-36-32(41)38-18-8-15-29(38)31(40)37-28(19-22-9-2-1-3-10-22)30(39)34-17-16-23-20-35-27-14-7-5-12-25(23)27/h1-7,9-14,20,28-29,35H,8,15-19,21H2,(H,34,39)(H,36,41)(H,37,40)/t28-,29-/m0/s1
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| InChIKey |
QPYYKHVKRDAGGT-VMPREFPWSA-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