enasidenib   Click here for help

GtoPdb Ligand ID: 8960

Synonyms: AG-221 | CC-90007 | Idhifa®
Approved drug PDB Ligand
enasidenib is an approved drug (FDA (2017))
Compound class: Synthetic organic
Comment: Enasidenib (AG-221) is an orally available inhibitor of isocitrate dehygrogenase 2 (IDH2), that is approved as an antineoplastic agent. This compound is example 409 in patent US20130190287 A1 [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 108.74
Molecular weight 473.14
XLogP 3.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c1cccc(n1)C(F)(F)F)(O)C
Isomeric SMILES CC(CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c1cccc(n1)C(F)(F)F)(O)C
InChI InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
InChI Key DYLUUSLLRIQKOE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2017))
IUPAC Name Click here for help
2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol
International Nonproprietary Names Click here for help
INN number INN
10162 enasidenib
Synonyms Click here for help
AG-221 | CC-90007 | Idhifa®
Database Links Click here for help
CAS Registry No. 1446502-11-9 (source: WHO INN record)
DrugCentral Ligand 5251
GtoPdb PubChem SID 310264741
PubChem CID 89683805
RCSB PDB Ligand 69Q
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