General Information of the Compound
Compound ID
CP0436741
Compound Name
3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(4-phenylphenyl)-1,2-oxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
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Structure
Formula
C37H24Cl3NO4
Molecular Weight
652.961
Canonical SMILES
OC(=O)c1cccc(\C=C\c2ccc(OCc3c(noc3-c3ccc(cc3)-c3ccccc3)-c3c(Cl)cccc3Cl)cc2Cl)c1
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InChI
InChI=1S/C37H24Cl3NO4/c38-31-10-5-11-32(39)34(31)35-30(36(45-41-35)27-16-14-25(15-17-27)24-7-2-1-3-8-24)22-44-29-19-18-26(33(40)21-29)13-12-23-6-4-9-28(20-23)37(42)43/h1-21H,22H2,(H,42,43)/b13-12+
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InChIKey
UPQFDICVBVVYGX-OUKQBFOZSA-N
Physicochemical Property
logP
11.0834
Rotatable Bonds
9
Heavy Atom Count
45
Polar Areas
72.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
45

"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: 24776364
ChEMBL ID
CHEMBL398012
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 33900 nM
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