8HO

2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid

Created:2017-07-11
Last modified:  2019-10-23

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count0
Bond Count44
Aromatic Bond Count17
2D diagram of 8HO
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Chemical Component Summary

Name2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
Systematic Name (OpenEye OEToolkits)2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
FormulaC19 H16 N2 O5
Molecular Weight352.341
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12
SMILESOpenEye OEToolkits2.0.6Cc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccccc3
Canonical SMILESCACTVS3.385 Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccccc3
InChIInChI1.03 InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
InChIKeyInChI1.03 YOZBGTLTNGAVFU-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB04847 
NameRoxadustat
Groups
  • approved
  • investigational
DescriptionRoxadustat is a first-in-class hypoxia-inducible factor prolyl hydroxylase inhibitor used to treat anemia associated with chronic kidney disease. It works by reducing the breakdown of the hypoxia-inducible factor (HIF), which is a transcription factor that stimulates red blood cell production in response to low oxygen levels.[A245393] Roxadustat was first approved by the European Commission in August 2021.[L40323]
Synonyms
  • Roxadustatum
  • Roxadustat
Brand NamesEvrenzo
IndicationRoxadustat is indicated for the treatment of adult patients with symptomatic anemia associated with chronic kidney disease (CKD).[L40318]
Categories
  • Amino Acids
  • Amino Acids, Peptides, and Proteins
  • Antianemic Preparations
  • BCRP/ABCG2 Inhibitors
  • Blood and Blood Forming Organs
ATC-CodeB03XA05
CAS number808118-40-3

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Egl nine homolog 1MANDSGGPGGPSPSERDRQYCELCGKMENLLRCSRCRSSFYCCKEHQRQD...unknowninhibitor
Prolyl hydroxylase EGLN2MDSPCQPQPLSQALPQLPGSSSEPLEPEPGRARMGVESYLPCPLLPSYHC...unknowninhibitor
Prolyl hydroxylase EGLN3MPLGHIMRLDLEKIALEYIVPCLHEVGFCYLDNFLGEVVGDCVLERVKQL...unknowninhibitor
Cytochrome P450 2C8MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDI...unknownsubstrate
UDP-glucuronosyltransferase 1A9MACTGWTSPLPLCVCLLLTCGFAEAGKLLVVPMDGSHWFTMRSVVEKLIL...unknownsubstrate
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL2338329
PubChem 11256664
ChEMBL CHEMBL2338329
ChEBI CHEBI:132774
CCDC/CSD RABXEA