AGI-5198   Click here for help

GtoPdb Ligand ID: 9240

Compound class: Synthetic organic
Comment: AGI-5198 is a selective inhibitor of R132H mutated metabolic enzyme, isocitrate dehydrogenase 1 (IDH1) [2]. R132H is a mutation found in multiple human cancers which is responsible for the generation of the oncometabolite R-2-hydroxyglutarate (R-2HG). Inhibition of R132H IDH1 is being examined for antineoplastic activity. This corresponds to example 165 in a patent from Agios [1] who also filed on ivosidenib (but both with binned activity values). This has a Probe Portal entry SGC AGI-5198.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 67.23
Molecular weight 462.24
XLogP 4.55
No. Lipinski's rules broken 0
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Canonical SMILES Fc1cccc(c1)N(C(c1ccccc1C)C(=O)NC1CCCCC1)C(=O)Cn1ccnc1C
Isomeric SMILES Fc1cccc(c1)N(C(c1ccccc1C)C(=O)NC1CCCCC1)C(=O)Cn1ccnc1C
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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
CAS Registry No. 1355326-35-0 (source: PubChem)
ChEMBL Ligand CHEMBL2180727
GtoPdb PubChem SID 315661315
PubChem CID 56645356
Search Google for chemical match using the InChIKey FNYGWXSATBUBER-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey FNYGWXSATBUBER-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FNYGWXSATBUBER-UHFFFAOYSA-N