rucaparib (CHEBI:134689)

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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.

Secondary ChEBI IDs	CHEBI:94311

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Formula

C19H18FN3O

Net Charge

Average Mass

323.371

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

CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3

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.

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

Last Modified

08 April 2021