General Information of the Compound
Compound ID
CP0463357
Compound Name
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N,5-dimethylimidazol-4-amine
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Structure
Formula
C26H24F3N3O2S
Molecular Weight
499.558
Canonical SMILES
COc1ccc(cc1OC)N(C)c1c(C)nc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1
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InChI
InChI=1S/C26H24F3N3O2S/c1-16-25(31(2)19-12-13-23(33-3)24(14-19)34-4)32(18-10-8-17(27)9-11-18)26(30-16)35-15-20-21(28)6-5-7-22(20)29/h5-14H,15H2,1-4H3
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InChIKey
PODBKRLJPSUMHY-UHFFFAOYSA-N
Physicochemical Property
logP
6.67542
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
39.52
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
35

"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).

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PubChem ID
CID: 126673445
ChEMBL ID
CHEMBL4080290
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04975, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 7 nM
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Protein ID: PT02509, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 337 nM
   TI
   LI
   LO
   TS