Crenigacestat

Description: Crenigacestat / LY3039478 potently inhibits mutant Notch receptor activity. In a xenograft tumor model, it inhibited N1ICD cleavage and expression of Notch-regulated genes in the tumor microenvironment, being investigated in Phase I.

• Catalog: OFC1421438814
• CAS: 1421438-81-4
• Category: Fluorinated APIs
• Synonyms: LY3039478
• Purity: >98%

• IUPAC Name: 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
• InChI: InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1
• InChI Key: YCBAQKQAINQRFW-UGSOOPFHSA-N
• Isomeric 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)F

• Molecular Formula: C22H23F3N4O4
• Molecular Weight: 464.44
• Appearance: White to off-white solid powder

• XLogP3-AA: 1.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 464.16713971 g/mol
• Monoisotopic Mass: 464.16713971 g/mol
• Topological Polar Surface Area: 112Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 720