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1228690-36-5 | [1,1'-Biphenyl]-4-acetic acid, 4'-[3-methyl-4-[[[(1R)-1-phenylethoxy]carbonyl]amino]-5-isoxazolyl]-
CAS No: 1228690-36-5 Catalog No: AG000JNM MDL No:
Product Description
Catalog Number:
AG000JNM
Chemical Name:
[1,1'-Biphenyl]-4-acetic acid, 4'-[3-methyl-4-[[[(1R)-1-phenylethoxy]carbonyl]amino]-5-isoxazolyl]-
CAS Number:
1228690-36-5
Molecular Formula:
C27H24N2O5
Molecular Weight:
456.4899
IUPAC Name:
2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
InChI:
InChI=1S/C27H24N2O5/c1-17-25(28-27(32)33-18(2)20-6-4-3-5-7-20)26(34-29-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(30)31/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31)/t18-/m1/s1
InChI Key:
LNDDRUPAICPXIN-GOSISDBHSA-N
SMILES:
OC(=O)Cc1ccc(cc1)c1ccc(cc1)c1onc(c1NC(=O)O[C@@H](c1ccccc1)C)C
Properties
Complexity:
666
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
456.169g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
456.498g/mol
Monoisotopic Mass:
456.169g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
Literature
| Title | Journal |
|---|---|
| Discovery of highly selective and orally active lysophosphatidic acid receptor-1 antagonists with potent activity on human lung fibroblasts. | Journal of medicinal chemistry 20120913 |
| Pharmacokinetic and pharmacodynamic characterization of an oral lysophosphatidic acid type 1 receptor-selective antagonist. | The Journal of pharmacology and experimental therapeutics 20110301 |
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