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CHEBI:90848 - ACT-333679

ChEBI IDCHEBI:90848
ChEBI NameACT-333679
Stars
DefinitionA member of the class of pyrazines that is {4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetic acid carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. The active metabolite of selexipag, an orphan drug used for the treatment of pulmonary arterial hypertension.
Last Modified8 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC25H29N3O3
Net Charge0
Average Mass419.525
Monoisotopic Mass419.22089
SMILESCC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)
InChIKeyOJQMKCBWYCWFPU-UHFFFAOYSA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
prostacyclin receptor agonist  An agonist that binds to and activates prostacyclin receptors
Applications:
orphan drug  Any drug that has been developed specifically for treatment of a rare medical condition, the condition itself being known as an orphan disease.
platelet aggregation inhibitor  A drug or agent which antagonizes or impairs any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
vasodilator agent  A drug used to cause dilation of the blood vessels.
ChEBI Ontology
Outgoing Relation(s)
ACT-333679 (CHEBI:90848) has role drug metabolite (CHEBI:49103)
ACT-333679 (CHEBI:90848) has role orphan drug (CHEBI:71031)
ACT-333679 (CHEBI:90848) has role platelet aggregation inhibitor (CHEBI:50427)
ACT-333679 (CHEBI:90848) has role prostacyclin receptor agonist (CHEBI:90845)
ACT-333679 (CHEBI:90848) has role vasodilator agent (CHEBI:35620)
ACT-333679 (CHEBI:90848) is a aromatic amine (CHEBI:33860)
ACT-333679 (CHEBI:90848) is a ether (CHEBI:25698)
ACT-333679 (CHEBI:90848) is a monocarboxylic acid (CHEBI:25384)
ACT-333679 (CHEBI:90848) is a pyrazines (CHEBI:38314)
ACT-333679 (CHEBI:90848) is a sulfonamide (CHEBI:35358)
ACT-333679 (CHEBI:90848) is a tertiary amino compound (CHEBI:50996)
Incoming Relation(s)
selexipag (CHEBI:90844) has functional parent ACT-333679 (CHEBI:90848)
IUPAC Name 
{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetic acid
Synonyms  Source
MRE 269ChemIDplus
MRE-269ChemIDplus
ACT 333679ChemIDplus
ACT333679ChEBI
MRE269ChEBI
Registry NumbersSources
Reaxys:11140228Reaxys
CAS:475085-57-5ChemIDplus
Citations