General Information of the Compound
| Compound ID |
CP0569600
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| Compound Name |
2-[4-[[7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]ethanol
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| Structure |
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| Formula |
C31H31F3N2O3S
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| Molecular Weight |
568.661
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| Canonical SMILES |
COc1ccc(cc1OC)C1(C)CCCc2nc(SCc3c(F)cc(CCO)cc3F)n(c12)-c1ccc(F)cc1
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| InChI |
InChI=1S/C31H31F3N2O3S/c1-31(20-6-11-27(38-2)28(17-20)39-3)13-4-5-26-29(31)36(22-9-7-21(32)8-10-22)30(35-26)40-18-23-24(33)15-19(12-14-37)16-25(23)34/h6-11,15-17,37H,4-5,12-14,18H2,1-3H3
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| InChIKey |
CVNAAVDSHIHQPB-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