Roxadustat Methyl Ester - CAS 1421312-36-8

Catalog:	BB076643
Product Name:	Roxadustat Methyl Ester
CAS:	1421312-36-8
Synonyms:	Methyl (4-Hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)glycinate;[(4-Hydroxy-1-methyl-7-phenoxy-isoquinoline-3-carbonyl)-amino]-methyl Acetate;FG-6488;N- [(4- Hydroxy- 1- methyl- 7- phenoxy- 3- isoquinolinyl) carbonyl] glycine Methyl Ester

Technical Data

IUPAC Name:	methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetate
Description:	Roxadustat Methyl Ester is used in the preparation of Roxadustat.Roxadustat (H948180) is a hypoxia-inducible factor (HIF) prolyl hydroxylase inhibitor used to increase white blood cell levels in blood and hematopoietic progenitor cells in bone marrow.It is used for treatment of anemia in patient with chronic kidney disease.
Molecular Weight:	366.37
Molecular Formula:	C20H18N2O5
Canonical SMILES:	CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)OC)O)OC3=CC=CC=C3
InChI:	InChI=1S/C20H18N2O5/c1-12-16-10-14(27-13-6-4-3-5-7-13)8-9-15(16)19(24)18(22-12)20(25)21-11-17(23)26-2/h3-10,24H,11H2,1-2H3,(H,21,25)
InChI Key:	QSGJZCCNTOCDRI-UHFFFAOYSA-N
References:	Wang, Z. Faming Zhuanli Shenqing. 7 pp. (2018)Provenzano, R., et al. J. Clin. Pharmacol. 60, 1432 (2020).

Complexity:	523
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	366.12157168
Formal Charge:	0
Heavy Atom Count:	27
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	366.12157168
Rotatable Bond Count:	6
Topological Polar Surface Area:	97.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8