| CAS Number | 1198085-23-2 |
| Catalog Number | AG0097G0 |
| Chemical Name | PX 20350 |
| IUPAC Name | 4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)pyridin-3-yl]-methylamino]methyl]benzoic acid |
| InChI | InChI=1S/C28H22Cl2F3N3O4/c1-36(13-15-5-7-17(8-6-15)27(37)38)21-11-12-22(34-26(21)28(31,32)33)39-14-18-24(35-40-25(18)16-9-10-16)23-19(29)3-2-4-20(23)30/h2-8,11-12,16H,9-10,13-14H2,1H3,(H,37,38) |
| InChI Key | KNWXWQGSCZVUGX-UHFFFAOYSA-N |
| MDL Number | MFCD26936343 |
| Molecular Formula | C28H22Cl2F3N3O4 |
| Molecular Weight | 592.3932 |
| SMILES | CN(CC1=CC=C(C=C1)C(=O)O)C2=C(N=C(C=C2)OCC3=C(ON=C3C4=C(C=CC=C4Cl)Cl)C5CC5)C(F)(F)F |
| Synonyms | CHEMBL1209173,
4-(((6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)benzoic acid,
FXR agonist Cpd 22,
SCHEMBL4324343,
BDBM50323533,
ZINC58559121,
NCGC00386705-01,
1198085-23-2,
PX 20350,
PX 20350 - FXR agonist Cpd 22,
|
| Complexity | 851 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 591.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 592.396g/mol |
| Monoisotopic Mass | 591.094g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 88.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number