CAS 1228690-19-4 | [1,1'-Biphenyl]-4-acetic acid, 4'-[4-[[[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]- | CAS Number 1228690-19-4

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1228690-19-4 | [1,1'-Biphenyl]-4-acetic acid, 4'-[4-[[[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]-

CAS No: 1228690-19-4 Catalog No: AG000JNN MDL No:MFCD20486575

Product Description

Catalog Number:

AG000JNN

Chemical Name:

[1,1'-Biphenyl]-4-acetic acid, 4'-[4-[[[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]-

CAS Number:

1228690-19-4

Molecular Formula:

C27H23ClN2O5

Molecular Weight:

490.9349

MDL Number:

MFCD20486575

IUPAC Name:

2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid

InChI:

InChI=1S/C27H23ClN2O5/c1-16-25(29-27(33)34-17(2)22-5-3-4-6-23(22)28)26(35-30-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(31)32/h3-14,17H,15H2,1-2H3,(H,29,33)(H,31,32)/t17-/m1/s1

InChI Key:

WWQTWEWAPUCDDZ-QGZVFWFLSA-N

SMILES:

OC(=O)Cc1ccc(cc1)c1ccc(cc1)c1onc(c1NC(=O)O[C@@H](c1ccccc1Cl)C)C

UNII:

CEO54NH393

Properties

Complexity:

708

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

490.13g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

490.94g/mol

Monoisotopic Mass:

490.13g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

102A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

5.6

Literature

Title	Journal
Pharmacokinetic and pharmacodynamic characterization of an oral lysophosphatidic acid type 1 receptor-selective antagonist.	The Journal of pharmacology and experimental therapeutics 20110301
A novel, orally active LPA(1) receptor antagonist inhibits lung fibrosis in the mouse bleomycin model.	British journal of pharmacology 20100801