General Information of the Compound
Compound ID
CP0197641
Compound Name
4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
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Synonyms
PMID30259754-Compound-Px-102
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Structure
Formula
C29H22Cl3NO4
Molecular Weight
554.857
Canonical SMILES
OC(=O)c1ccc(cc1)C1CC1c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl
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InChI
InChI=1S/C29H22Cl3NO4/c30-23-2-1-3-24(31)26(23)27-22(28(37-33-27)16-6-7-16)14-36-18-10-11-19(25(32)12-18)21-13-20(21)15-4-8-17(9-5-15)29(34)35/h1-5,8-12,16,20-21H,6-7,13-14H2,(H,34,35)
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InChIKey
XBUXXJUEBFDQHD-UHFFFAOYSA-N
Physicochemical Property
logP
8.7275
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
72.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 50943003
SID: 115948800
ChEMBL ID
CHEMBL3822803
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
EC50 = 76 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 131 nM
Clinical Information about the Compound
Drug 1 ( PMID30259754-Compound-Px-102 )
Drug Name PMID30259754-Compound-Px-102
Company PHENEX PHARMACEUTICALS AG KREMOSER, Claus ABEL, Ulrich STEENECK, Christoph KINZEL, Olaf
Target(s)
Farnesoid X-activated receptor (FXR)
Agonist