teriflunomide   Click here for help

GtoPdb Ligand ID: 6844

Synonyms: A77 1726 | Aubagio® | flucyamide | HMR-1726
Approved drug PDB Ligand Immunopharmacology Ligand
teriflunomide is an approved drug (FDA (2012), EMA (2013))
Compound class: Synthetic organic
Comment: Teriflunomide inhibits dihydroorotate dehydrogenase (DHODH). It is the active metabolite of leflunomide.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 73.12
Molecular weight 270.06
XLogP 2.46
No. Lipinski's rules broken 0
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Canonical SMILES N#CC(=C(O)C)C(=O)Nc1ccc(cc1)C(F)(F)F
Isomeric SMILES N#C/C(=C(/O)\C)/C(=O)Nc1ccc(cc1)C(F)(F)F
InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2012), EMA (2013))
Prodrug leflunomide
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
7761 teriflunomide
Synonyms Click here for help
A77 1726 | Aubagio® | flucyamide | HMR-1726
Database Links Click here for help
CAS Registry No. 108605-62-5
DrugBank Ligand DB08880
DrugCentral Ligand 4634
GtoPdb PubChem SID 178103450
PubChem CID 54684141
RCSB PDB Ligand A26
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SynPHARM 78875 (in complex with dihydroorotate dehydrogenase (quinone))
UniChem Compound Search for chemical match using the InChIKey UTNUDOFZCWSZMS-YFHOEESVSA-N
UniChem Connectivity Search for chemical match using the InChIKey UTNUDOFZCWSZMS-YFHOEESVSA-N
Wikipedia Teriflunomide

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Teriflunomide (links to external site)
Cat. No. 5069