General Information of the Compound
| Compound ID |
CP0373430
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| Compound Name |
(S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid [(S)-1-(benzyl-methyl-carbamoyl)-2-(3,4-dichloro-phenyl)-ethyl]-amide
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| Structure |
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| Formula |
C30H31Cl3N4O2S
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| Molecular Weight |
618.03
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| Canonical SMILES |
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
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| InChI |
InChI=1S/C30H31Cl3N4O2S/c1-36(19-20-8-3-2-4-9-20)29(39)26(17-21-13-14-24(32)25(33)16-21)35-28(38)27-12-7-15-37(27)30(40)34-18-22-10-5-6-11-23(22)31/h2-6,8-11,13-14,16,26-27H,7,12,15,17-19H2,1H3,(H,34,40)(H,35,38)/t26-,27-/m0/s1
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| InChIKey |
GGDPOHRNDFHTNA-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