AG-120 (racemic)

Description: AG-120 (racemic) specifically inhibits a mutated form of IDH1 in the cytoplasm, which inhibits the formation of the oncometabolite, 2-hydroxyglutarate (2HG). This may lead to both an induction of cellular differentiation and an inhibition of cellular proliferation in IDH1-expressing tumor cells.

• Catalog: OFC1448346631
• CAS: 1448346-63-1
• Category: Fluorinated APIs
• Purity: >98%

• IUPAC Name: (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide
• InChI: InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25?/m0/s1
• InChI Key: WIJZXSAJMHAVGX-XADRRFQNSA-N
• Isomeric SMILES: C1CC(=O)N([C@@H]1C(=O)N(C2=CC(=CN=C2)F)C(C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N

• Molecular Formula: C28H22ClF3N6O3
• Molecular Weight: 582.97
• Appearance: White to off-white solid powder

• XLogP3-AA: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 582.1394008 g/mol
• Monoisotopic Mass: 582.1394008 g/mol
• Topological Polar Surface Area: 119Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1050