General Information of the Compound
| Compound ID |
CP0467590
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| Compound Name |
(S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid {(S)-1-[(3,5-bis-trifluoromethyl-benzyl)-methyl-carbamoyl]-2-phenyl-ethyl}-amide
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| Structure |
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| Formula |
C32H31ClF6N4O2S
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| Molecular Weight |
685.134
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| Canonical SMILES |
CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
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| InChI |
InChI=1S/C32H31ClF6N4O2S/c1-42(19-21-14-23(31(34,35)36)17-24(15-21)32(37,38)39)29(45)26(16-20-8-3-2-4-9-20)41-28(44)27-12-7-13-43(27)30(46)40-18-22-10-5-6-11-25(22)33/h2-6,8-11,14-15,17,26-27H,7,12-13,16,18-19H2,1H3,(H,40,46)(H,41,44)/t26-,27-/m0/s1
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| InChIKey |
GSQYJDJNLLCNNJ-SVBPBHIXSA-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