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AGI-5198

CAT: 0931-T2104-02Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T2104-02Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1355326-35-0
Target
Isocitrate Dehydrogenase (IDH), Dehydrogenase
Related Pathways
Metabolism
Purity
0.9923
Bioactivity
AGI-5198 (IDH-C35) is a potent and selective inhibitor of IDH1 R132H and R132C mutants, with IC50 values of 0.07 μM and 0.16 μM, respectively.
Smiles
Cc1nccn1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1C)c1cccc(F)c1
Molecular Formula
C27H31FN4O2
Molecular Weight
462.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Agi-5198

AGI-5198 (IDH-C35) is a potent and selective mutant IDH1 R132H inhibitor.

CAS Number1355326-35-0
PubChem CID56645356
IUPAC NameN-cyclohexyl-2-(3-fluoro-N-[2-(2-methylimidazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
Molecular FormulaC27H31FN4O2
Molecular Weight462.6
XLogP4.9
Topological Polar Surface Area67.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity686
SMILES
CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=CN=C4C
InChI
InChI=1S/C27H31FN4O2/c1-19-9-6-7-14-24(19)26(27(34)30-22-11-4-3-5-12-22)32(23-13-8-10-21(28)17-23)25(33)18-31-16-15-29-20(31)2/h6-10,13-17,22,26H,3-5,11-12,18H2,1-2H3,(H,30,34)
InChIKey
FNYGWXSATBUBER-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Agi-5198
CAS: 1355326-35-0
CID: 56645356
Formula: C27H31FN4O2
MW: 462.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.6
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass462.24310441
Monoisotopic Mass462.24310441
Topological Polar Surface Area67.2 Ų
Heavy Atom Count34
Formal Charge0
Complexity686
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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