General Information of the Compound
| Compound ID |
CP0430325
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| Compound Name |
(S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid [(S)-1-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-amide
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| Structure |
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| Formula |
C31H33ClN4O2S
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| Molecular Weight |
561.151
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| Canonical SMILES |
Clc1ccccc1CNC(=S)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1
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| InChI |
InChI=1S/C31H33ClN4O2S/c32-26-14-7-6-12-24(26)20-33-31(39)36-17-8-15-28(36)29(37)34-27(19-22-9-2-1-3-10-22)30(38)35-18-16-23-11-4-5-13-25(23)21-35/h1-7,9-14,27-28H,8,15-21H2,(H,33,39)(H,34,37)/t27-,28-/m0/s1
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| InChIKey |
ZWGBYSYEAMYQIP-NSOVKSMOSA-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