AGI-6780

Description: AGI-6780 inhibits the tumor-associated mutant IDH2/R140Q. Treatment with AGI-6780 induced differentiation of TF-1 erythroleukemia and primary human acute myelogenous leukemia cells in vitro. Inhibitors targeting mutant IDH2/R140Q could have potential applications as a differentiation therapy for cancer.

• Catalog: OFC1432660473
• CAS: 1432660-47-3
• Category: Fluorinated APIs
• Purity: >98%

• IUPAC Name: 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• InChI: InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)
• InChI Key: CCAWRGNYALGPQH-UHFFFAOYSA-N
• Isomeric SMILES: C1CC1NS(=O)(=O)C2=CC(=C(C=C2)C3=CSC=C3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F

• Molecular Formula: C21H18F3N3O3S2
• Molecular Weight: 481.51
• Appearance: White to off-white solid powder

• XLogP3-AA: 4.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 481.07416828 g/mol
• Monoisotopic Mass: 481.07416828 g/mol
• Topological Polar Surface Area: 124Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 771