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AGI-6780

CAT: 0957-S7241-02Size: 10 mgDry Ice: YesHazardous: No
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CAT#:0957-S7241-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AGI-6780 is a potent and selective inhibitor of IDH2 R140Q mutant with IC50 of 23 nM.
CAS Number
1432660-47-3
Target
Dehydrogenase
Activity
Metabolism
Molecular Formula
C21 H18 F3 N3 O3 S2
Storage Conditions
2 years -80 in solvent

Chemical Information

Agi-6780

inhibits isocitrate dehydrogenases 1 and 2; structure in first source

CAS Number1432660-47-3
PubChem CID71299339
IUPAC Name1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
Molecular FormulaC21H18F3N3O3S2
Molecular Weight481.5
XLogP4.2
Topological Polar Surface Area124
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity770
SMILES
C1CC1NS(=O)(=O)C2=CC(=C(C=C2)C3=CSC=C3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F
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)
InChIKey
CCAWRGNYALGPQH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Agi-6780
CAS: 1432660-47-3
CID: 71299339
Formula: C21H18F3N3O3S2
MW: 481.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.5
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass481.07416828
Monoisotopic Mass481.07416828
Topological Polar Surface Area124 Ų
Heavy Atom Count32
Formal Charge0
Complexity770
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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