General Information of the Compound
| Compound ID |
CP0387231
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| Compound Name |
2-[[4-[[5-[(3,4-dimethoxyphenyl)sulfanylmethyl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoyl]amino]ethanesulfonic acid
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| Structure |
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| Formula |
C28H26F3N3O6S3
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| Molecular Weight |
653.726
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| Canonical SMILES |
COc1ccc(SCc2cnc(SCc3c(F)cc(cc3F)C(=O)NCCS(O)(=O)=O)n2-c2ccc(F)cc2)cc1OC
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| InChI |
InChI=1S/C28H26F3N3O6S3/c1-39-25-8-7-21(13-26(25)40-2)41-15-20-14-33-28(34(20)19-5-3-18(29)4-6-19)42-16-22-23(30)11-17(12-24(22)31)27(35)32-9-10-43(36,37)38/h3-8,11-14H,9-10,15-16H2,1-2H3,(H,32,35)(H,36,37,38)
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| InChIKey |
GLYTYXODQBRXTD-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