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
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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)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2017))
IUPAC Name Click here for help
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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