EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:134692 - rucaparib camsylate

ChEBI IDCHEBI:134692
ChEBI Namerucaparib camsylate
Stars
DefinitionA camphorsulfonate salt obtained by reaction of rucaparib with one molar equivalent of (1S,4R)-camphorsulfonic acid. It is an inhibitor of poly (ADP-ribose) polymerase and is used as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation.
Last Modified8 April 2021
SubmitterSteve
DownloadsMolfile
FormulaC10H16O4S.C19H18FN3O
Net Charge0
Average Mass555.672
Monoisotopic Mass555.22032
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2nc3cc(F)cc4c3c2CCNC4=O)cc1
InChIInChI=1S/C19H18FN3O.C10H16O4S/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;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.1/s1
InChIKeyINBJJAFXHQQSRW-STOWLHSFSA-N
Roles Classification
Biological Role:
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).
ChEBI Ontology
Outgoing Relation(s)
rucaparib camsylate (CHEBI:134692) has part (S)-camphorsulfonate (CHEBI:55408)
rucaparib camsylate (CHEBI:134692) has part rucaparib(1+) (CHEBI:134695)
rucaparib camsylate (CHEBI:134692) has role EC 2.4.2.30 (NAD+ ADP-ribosyltransferase) inhibitor (CHEBI:62913)
rucaparib camsylate (CHEBI:134692) is a azepinoindole (CHEBI:134691)
rucaparib camsylate (CHEBI:134692) is a camphorsulfonate salt (CHEBI:55339)
IUPAC Name 
[4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-2-yl)phenyl]-N-methylmethanaminium [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate
Synonyms  Source
rucaparib camphorsulfonateChEBI
CO-338ChemIDplus
PF-1367338-BWChemIDplus
Brand Name  Source
RubracaChEBI
Registry NumbersSources
Reaxys:21762553Reaxys
CAS:1859053-21-6ChemIDplus
Citations