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CHEBI:149785 - nelociguat

ChEBI IDCHEBI:149785
ChEBI Namenelociguat
Stars
DefinitionA member of the class of pyrazolopyridines that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl and 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl groups at positions 1 and 3, respectively. It is an active metabolite of riociguat and a soluble guanylate cyclase stimulator developed by Bayer for the treatment of erectile dysfunction and heart failure.
Last Modified22 May 2020
Submitterslaulederkind
DownloadsMolfile
FormulaC19H17FN8O2
Net Charge0
Average Mass408.397
Monoisotopic Mass408.14585
SMILESCOC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26)
InChIKeyFTQHGWIXJSSWOY-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
soluble guanylate cyclase activator  Any compound that binds to and activates soluble guanylate cyclase (EC 4.6.1.2).
Applications:
antihypertensive agent  Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.
vasodilator agent  A drug used to cause dilation of the blood vessels.
ChEBI Ontology
Outgoing Relation(s)
nelociguat (CHEBI:149785) has role antihypertensive agent (CHEBI:35674)
nelociguat (CHEBI:149785) has role drug metabolite (CHEBI:49103)
nelociguat (CHEBI:149785) has role soluble guanylate cyclase activator (CHEBI:76022)
nelociguat (CHEBI:149785) has role vasodilator agent (CHEBI:35620)
nelociguat (CHEBI:149785) is a aminopyrimidine (CHEBI:38338)
nelociguat (CHEBI:149785) is a carbamate ester (CHEBI:23003)
nelociguat (CHEBI:149785) is a monofluorobenzenes (CHEBI:83575)
nelociguat (CHEBI:149785) is a pyrazolopyridine (CHEBI:46699)
IUPAC Name 
methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}carbamate
INNs  Source
nelociguatumWHO MedNet
nelociguatWHO MedNet
nélociguatWHO MedNet
nelociguatWHO MedNet
Synonyms  Source
BAY60-4552SUBMITTER
methyl (4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamateIUPAC
BAY 60-4552ChemIDplus
BAY-60-4552ChemIDplus
Manual XrefsDatabases
WO2011073118Patent
Registry NumbersSources
CAS:625115-52-8ChemIDplus
Citations