Crenigacestat
4,4,4-trifluoro-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
Molecular Identity
Crenigacestat
4,4,4-trifluoro-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
PubChem CID: 71236992
Crenigacestat (LY3039478) is an orally active Notch and g-secretase inhibitor, with an IC50 of 1 nM in most of the tumor cell lines tested.
2D Structure
Properties
C22H23F3N4O4
Molecular Formula
464.40
Molecular Weight
g/mol
464.1671
Exact Mass
Da
1.8
XLogP
Drug-like (Lipinski: < 5)
112
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
8
H-Bond Acceptors
720
Complexity
SMILES
Canonical SMILES
SMILES: CC(C(=O)NC1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)FIsomeric SMILES
SMILES: C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)FSynonyms(20)
Crenigacestat1421438-81-4LY3039478LY-3039478JSMD194JSMD-1944,4,4-Trifluoro-N-((S)-1-(((S)-5-(2-hydroxyethyl)-6-oxo-6,7-dihydro-5H-benzo[d]pyrido[2,3-b]azepin-7-yl)amino)-1-oxopropan-2-yl)butanamide4,4,4-trifluoro-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamidebutanamide, n-[(1s)-2-[[(7s)-6,7-dihydro-5-(2-hydroxyethyl)-6-oxo-5h-pyrido[3,2-a][3]benzazepin-7-yl]amino]-1-methyl-2-oxoethyl]-4,4,4-trifluoro-Butanamide, N-((1S)-2-(((7S)-6,7-dihydro-5-(2-hydroxyethyl)-6-oxo-5H-pyrido(3,2-a)(3)benzazepin-7-yl)amino)-1-methyl-2-oxoethyl)-4,4,4-trifluoro-923X28214SLY 3039478crenigacestatum4,4,4-trifluoro-N-((2S)-1-(((7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido(2,3-d)(3)benzazepin-7-yl)amino)-1-oxopropan-2-yl)butanamide4,4,4-Trifluoro-N-((S)-1-(((S)-5-(2-hydroxyethyl)-6-oxo-6,7-dihydro-5H-benzo(d)pyrido(2,3-b)azepin-7-yl)amino)-1-oxopropan-2-yl)butanamide
Data from PubChem (NCBI)
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