General Information of the Compound
| Compound ID |
CP0465100
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| Compound Name |
(S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid [(S)-1-(benzyl-methyl-carbamoyl)-2-(1-methyl-1H-indol-3-yl)-ethyl]-amide
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| Structure |
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| Formula |
C33H36ClN5O2S
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| Molecular Weight |
602.204
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| Canonical SMILES |
CN(Cc1ccccc1)C(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
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| InChI |
InChI=1S/C33H36ClN5O2S/c1-37-22-25(26-14-7-9-16-29(26)37)19-28(32(41)38(2)21-23-11-4-3-5-12-23)36-31(40)30-17-10-18-39(30)33(42)35-20-24-13-6-8-15-27(24)34/h3-9,11-16,22,28,30H,10,17-21H2,1-2H3,(H,35,42)(H,36,40)/t28-,30-/m0/s1
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| InChIKey |
RAMQTGXNUULPTD-JDXGNMNLSA-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