EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:229217 - nirogacestat

ChEBI IDCHEBI:229217
ChEBI Namenirogacestat
Stars
DefinitionA member of the class of imidazoles that is 1H-imidazole substituted by a 1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl group at position 1 and a {N-[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-L-norvalyl}amino group at position 4. It is a γ-secretase inhibitor whose hydrobromide salt is indicated for adult patients with progressing desmoid tumours who require systemic treatment.
Last Modified16 April 2024
SubmitterAdnan
DownloadsMolfile
FormulaC27H41F2N5O
Net Charge0
Average Mass489.655
Monoisotopic Mass489.32792
SMILESCCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChIInChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1
InChIKeyVFCRKLWBYMDAED-REWPJTCUSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
gamma-secretase modulator  A modulator of γ-secretase, one of the three endopeptidases that are specific for amyloid protein precursor and which have been identified based upon the region of the amyloid protein precursor which they cleave.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
nirogacestat (CHEBI:229217) has role antineoplastic agent (CHEBI:35610)
nirogacestat (CHEBI:229217) has role γ-secretase modulator (CHEBI:48668)
nirogacestat (CHEBI:229217) is a imidazoles (CHEBI:24780)
nirogacestat (CHEBI:229217) is a organofluorine compound (CHEBI:37143)
nirogacestat (CHEBI:229217) is a secondary amino compound (CHEBI:50995)
nirogacestat (CHEBI:229217) is a secondary carboxamide (CHEBI:140325)
nirogacestat (CHEBI:229217) is a tetralins (CHEBI:36786)
nirogacestat (CHEBI:229217) is conjugate base of nirogacestat(2+) (CHEBI:229219)
Incoming Relation(s)
nirogacestat(2+) (CHEBI:229219) is conjugate acid of nirogacestat (CHEBI:229217)
IUPAC Name 
N2-[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}-1H-imidazol-4-yl)-L-norvalinamide
INNs  Source
nirogacéstatWHO MedNet
nirogacestatWHO MedNet
nirogacestatWHO MedNet
nirogacestatumWHO MedNet
Synonyms  Source
PF-03084014DrugBank
PF-3084014DrugBank
(S)-2-((S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-3-ylamino)-N-(1-(2-methyl-1-(neopentylamino)propan-2-yl)-1H-imidazol-4-yl)pentanamideChEBI
(2S)-2-{[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino}-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}-1H-imidazol-4-yl)pentanamideIUPAC
Manual XrefsDatabases
DB12005DrugBank
HMDB0255626HMDB
D10960KEGG DRUG
NirogacestatWikipedia
Registry NumbersSources
CAS:1290543-63-3KEGG DRUG
Citations