General Information of the Compound
| Compound ID |
CP0902135
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| Compound Name |
4-[[(5-[[(3,4-Dimethoxyphenyl)sulfanyl]methyl]-1-(4-fluorophenyl)-1H-imidazol-2-yl)sulfanyl]methyl]-3,5-difluoro-N-[2-(trimethylamino)ethyl]benzamide hydrochloride
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| Structure |
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| Formula |
C31H34ClF3N4O3S2
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| Molecular Weight |
667.219
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| Canonical SMILES |
COc1ccc(SCc2cnc(SCc3c(F)cc(C(=O)NCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.[Cl-]
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| InChI |
InChI=1S/C31H33F3N4O3S2.ClH/c1-38(2,3)13-12-35-30(39)20-14-26(33)25(27(34)15-20)19-43-31-36-17-23(37(31)22-8-6-21(32)7-9-22)18-42-24-10-11-28(40-4)29(16-24)41-5;/h6-11,14-17H,12-13,18-19H2,1-5H3;1H
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| InChIKey |
JODXZVFXZOVZMK-UHFFFAOYSA-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
Protein ID: PT04975, G-protein coupled bile acid receptor 1
Protein ID: PT02509, G-protein coupled bile acid receptor 1