CHEBI:134689 - rucaparib

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ChEBI Name rucaparib
ChEBI ID CHEBI:134689
Definition A member of the class of azepinoindoles that is 1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one carrying additional 4-[(methylamino)methyl]phenyl and fluoro substituents at positions 2 and 8 respectively. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C19H18FN3O
Net Charge 0
Average Mass 323.365
Monoisotopic Mass 323.14339
InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
InChIKey HMABYWSNWIZPAG-UHFFFAOYSA-N
SMILES C1(=CC2=C3C(=C1)NC(=C3CCNC2=O)C4=CC=C(C=C4)CNC)F
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
An EC 2.4.2.* (pentosyltransferase) inhibitor that interferes with the action of a NAD+ ADP-ribosyltransferase (EC 2.4.2.30).
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing rucaparib (CHEBI:134689) has role antineoplastic agent (CHEBI:35610)
rucaparib (CHEBI:134689) has role EC 2.4.2.30 (NAD+ ADP-ribosyltransferase) inhibitor (CHEBI:62913)
rucaparib (CHEBI:134689) is a azepinoindole (CHEBI:134691)
rucaparib (CHEBI:134689) is a caprolactams (CHEBI:23000)
rucaparib (CHEBI:134689) is a organofluorine compound (CHEBI:37143)
rucaparib (CHEBI:134689) is a secondary amino compound (CHEBI:50995)
rucaparib (CHEBI:134689) is conjugate base of rucaparib(1+) (CHEBI:134695)
Incoming rucaparib(1+) (CHEBI:134695) is conjugate acid of rucaparib (CHEBI:134689)
IUPAC Name
8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one
Synonym Source
AG-14447 ChemIDplus
Manual Xrefs Databases
D10079 KEGG DRUG
RPB PDBeChem
Rucaparib Wikipedia
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Registry Numbers Types Sources
11556434 Reaxys Registry Number Reaxys
283173-50-2 CAS Registry Number KEGG DRUG
283173-50-2 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
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Last Modified
22 February 2017