General Information of the Compound
| Compound ID |
CP0510973
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| Compound Name |
7-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
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| Structure |
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| Formula |
C27H21ClF2N2O2S
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| Molecular Weight |
510.993
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| Canonical SMILES |
Fc1ccc(cc1)-n1c(SCc2c(F)cccc2Cl)nc2CCCC(c12)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C27H21ClF2N2O2S/c28-21-4-2-5-22(30)20(21)14-35-27-31-23-6-1-3-19(16-7-12-24-25(13-16)34-15-33-24)26(23)32(27)18-10-8-17(29)9-11-18/h2,4-5,7-13,19H,1,3,6,14-15H2
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| InChIKey |
FNEQYGCBEQMZAL-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