General Information of the Compound
| Compound ID |
CP0460507
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| Compound Name |
methyl 3-[2-[(2,6-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-4-yl]propanoate
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| Structure |
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| Formula |
C29H28F3N3O4S
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| Molecular Weight |
571.621
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| Canonical SMILES |
COC(=O)CCc1nc(SCc2c(F)cccc2F)n(c1N(C)c1ccc(OC)c(OC)c1)-c1ccc(F)cc1
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| InChI |
InChI=1S/C29H28F3N3O4S/c1-34(20-12-14-25(37-2)26(16-20)38-3)28-24(13-15-27(36)39-4)33-29(35(28)19-10-8-18(30)9-11-19)40-17-21-22(31)6-5-7-23(21)32/h5-12,14,16H,13,15,17H2,1-4H3
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| InChIKey |
GYOAXIGPIFOLQA-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