General Information of the Compound
| Compound ID |
CP0458694
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| Compound Name |
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
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| Structure |
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| Formula |
C28H23ClF2N2O2S
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| Molecular Weight |
525.02
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| Canonical SMILES |
Fc1ccc(cc1)-n1c(SCc2c(F)cccc2Cl)nc2CCCC(c12)c1ccc2OCCOc2c1
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| InChI |
InChI=1S/C28H23ClF2N2O2S/c29-22-4-2-5-23(31)21(22)16-36-28-32-24-6-1-3-20(17-7-12-25-26(15-17)35-14-13-34-25)27(24)33(28)19-10-8-18(30)9-11-19/h2,4-5,7-12,15,20H,1,3,6,13-14,16H2
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| InChIKey |
AEUFWTBUNLCWHZ-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