RUCAPARIB
6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
Molecular Identity
RUCAPARIB
6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID: 9931954
Rucaparib is 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. It has a role as an antineoplastic agent and an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is an azepinoindole, a member of caprolactams, an organofluorine compound and a secondary amino compound. It is a conjugate base of a rucaparib(1+).
2D Structure
Properties
C19H18FN3O
Molecular Formula
323.40
Molecular Weight
g/mol
323.1434
Exact Mass
Da
2.5
XLogP
Drug-like (Lipinski: < 5)
56.9
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
3
H-Bond Acceptors
466
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
RUCAPARIB283173-50-2AG-144478-Fluoro-2-(4-((methylamino)methyl)phenyl)-1,3,4,5-tetrahydro-6H-azepino(5,4,3-cd)indol-6-one8237F3U7EHCHEBI:134689DTXSID101825638-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one6H-Azepino(5,4,3-cd)indol-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-6H-Pyrrolo(4,3,2-ef)(2)benzazepin-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-(4-((methylamino)methyl)phenyl)-rucaparibumRefChem:57180DTXCID50105054L01XX556-fluoro-2-(4-((methylamino)methyl)phenyl)-3,10-diazatricyclo(6.4.1.0^(4,13))trideca-1,4,6,8(13)-tetraen-9-one
Data from PubChem (NCBI)
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