General Information of the Compound
Compound ID
CP0197637
Compound Name
4-[(1S,2S)-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
1268244-85-4
1268244-85-4 (trans-isomer)
2020096-17-5
378SU5NO8S
4-((1S,2S)-2-(2-CHLORO-4-((5-CYCLOPROPYL-3-(2,6-DICHLOROPHENYL)ISOXAZOL-4-YL)METHOXY)PHENYL)CYCLOPROPYL)BENZOIC ACID
4-(2-(2-Chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)benzoic acid
4-(2-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl)methoxy)phenyl)cyclopropyl)benzoic acid
AC-30349
BDBM50185707
Benzoic acid, 4-((1R,2R)-2-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)-, rel-(-)-
Benzoic acid, 4-(2-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)-
CHEMBL3822773
DB15416
PX 20606
PX-102
PX-102(PX-20606)
PX-20606
PX20606 trans-isomer
Px-102
Px-104
SCHEMBL17087854
UNII-378SU5NO8S
UNII-6TU6SUZ3BY component XBUXXJUEBFDQHD-NHCUHLMSSA-N
ZINC115372389
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Structure
Formula
C29H22Cl3NO4
Molecular Weight
554.857
Canonical SMILES
OC(=O)c1ccc(cc1)[C@H]1C[C@@H]1c1ccc(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)/t20-,21-/m1/s1
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InChIKey
XBUXXJUEBFDQHD-NHCUHLMSSA-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: 118374999
ChEMBL ID
CHEMBL3822773
DrugBank ID
DB15416
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 186 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 209 nM
2 EC50 = 1094 nM
Clinical Information about the Compound
Drug 1 ( PX-102 )
Drug Name PX-102
Indication
Hepatic fibrosis
Phase 1
Target(s)
Farnesoid X-activated receptor (FXR)
 Target Info 
Agonist