General Information of the Compound
| Compound ID |
CP0537037
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| Compound Name |
(S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid [(S)-2-benzo[b]thiophen-2-yl-1-(benzyl-methyl-carbamoyl)-ethyl]-amide
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| Structure |
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| Formula |
C32H33ClN4O2S2
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| Molecular Weight |
605.229
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| Canonical SMILES |
CN(Cc1ccccc1)C(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
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| InChI |
InChI=1S/C32H33ClN4O2S2/c1-36(21-22-10-3-2-4-11-22)31(39)27(19-25-18-23-12-6-8-16-29(23)41-25)35-30(38)28-15-9-17-37(28)32(40)34-20-24-13-5-7-14-26(24)33/h2-8,10-14,16,18,27-28H,9,15,17,19-21H2,1H3,(H,34,40)(H,35,38)/t27-,28-/m0/s1
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| InChIKey |
VLLFEUWZRHANMO-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