DS-1001B

Description: DS-1001b is an oral selective inhibitor of mutant IDH1 R132X with potential antineoplastic activity and is designed to penetrate the blood-brain barrier.

• Catalog: OFC1898207641
• CAS: 1898207-64-1
• Category: Fluorinated APIs
• Synonyms: 2-Methylpropan-2-amine (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylate; Safusidenib erbumine
• Purity: >98%

• IUPAC Name: (E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid;2-methylpropan-2-amine
• InChI: InChI=1S/C25H18Cl3FN2O4.C4H11N/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28;1-4(2,3)5/h4-11H,1-3H3,(H,32,33);5H2,1-3H3/b8-7+
• InChI Key: UPPAAWQBZQBNIE-USRGLUTNSA-N
• Isomeric SMILES: CC1=CN(C2=CC=CC(=C12)/C=C/C(=O)O)C(=O)C3=C(ON=C3C4=C(C=C(C=C4Cl)Cl)Cl)C(C)(C)F.CC(C)(C)N

• Molecular Formula: C29H29Cl3FN3O4
• Molecular Weight: 608.92
• Appearance: White to off-white solid powder

• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 607.120768 g/mol
• Monoisotopic Mass: 607.120768 g/mol
• Topological Polar Surface Area: 111Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 859