General Information of the Compound
| Compound ID |
CP0457303
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| Compound Name |
[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-chloro-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-benzimidazol-4-yl]methanol
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| Structure |
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| Formula |
C28H24Cl2F2N2O2S
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| Molecular Weight |
561.481
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| Canonical SMILES |
COc1cc(ccc1Cl)C1(CO)CCCc2nc(SCc3c(F)cccc3Cl)n(c12)-c1ccc(F)cc1
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| InChI |
InChI=1S/C28H24Cl2F2N2O2S/c1-36-25-14-17(7-12-22(25)30)28(16-35)13-3-6-24-26(28)34(19-10-8-18(31)9-11-19)27(33-24)37-15-20-21(29)4-2-5-23(20)32/h2,4-5,7-12,14,35H,3,6,13,15-16H2,1H3
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| InChIKey |
ZGHVHFBPNVRNQO-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