General Information of the Compound
| Compound ID |
CP0537870
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| Compound Name |
(S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid [(S)-1-(benzyl-methyl-carbamoyl)-2-(1H-indol-3-yl)-ethyl]-amide
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| Structure |
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| Formula |
C32H34ClN5O2S
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| Molecular Weight |
588.177
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| Canonical SMILES |
CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
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| InChI |
InChI=1S/C32H34ClN5O2S/c1-37(21-22-10-3-2-4-11-22)31(40)28(18-24-20-34-27-15-8-6-13-25(24)27)36-30(39)29-16-9-17-38(29)32(41)35-19-23-12-5-7-14-26(23)33/h2-8,10-15,20,28-29,34H,9,16-19,21H2,1H3,(H,35,41)(H,36,39)/t28-,29-/m0/s1
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| InChIKey |
DHIJPAQVKMWGRO-VMPREFPWSA-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