General Information of the Compound
| Compound ID |
CP0952636
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| Compound Name |
4-[2-[(2,6-Difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxy-N-methyl-anilino)-1-(4-fluorophenyl)imidazol-4-yl]butyl-trimethylammonium-formate
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| Structure |
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| Formula |
C33H39F3N4O4S
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| Molecular Weight |
644.76
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| Canonical SMILES |
COc1ccc(N(C)c2c(CCCC[N+](C)(C)C)nc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC.O=C[O-]
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| InChI |
InChI=1S/C32H38F3N4O2S.CH2O2/c1-37(24-17-18-29(40-5)30(20-24)41-6)31-28(12-7-8-19-39(2,3)4)36-32(38(31)23-15-13-22(33)14-16-23)42-21-25-26(34)10-9-11-27(25)35;2-1-3/h9-11,13-18,20H,7-8,12,19,21H2,1-6H3;1H,(H,2,3)/q+1;/p-1
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| InChIKey |
VNKGFVHSVTZQGK-UHFFFAOYSA-M
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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