nelociguat (CHEBI:149785)

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CHEBI:149785 - nelociguat

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ChEBI ID	CHEBI:149785
ChEBI Name	nelociguat
Stars
Definition	A 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 Modified	22 May 2020
Submitter	slaulederkind
Downloads	Molfile

Formula	C19H17FN8O2
Net Charge	0
Average Mass	408.397
Monoisotopic Mass	408.14585
SMILES	COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChI	InChI=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)
InChIKey	FTQHGWIXJSSWOY-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). drug metabolite
Applications:	vasodilator agent A drug used to cause dilation of the blood vessels. antihypertensive agent Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.

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
nelociguat	WHO MedNet
nelociguat	WHO MedNet
nélociguat	WHO MedNet
nelociguatum	WHO MedNet

Synonyms	Source
BAY 60-4552	ChemIDplus
BAY-60-4552	ChemIDplus
BAY60-4552	SUBMITTER
methyl (4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamate	IUPAC

Manual Xrefs	Databases
WO2011073118	Patent

Registry Numbers	Sources
CAS:625115-52-8	ChemIDplus

Citations