PF-04885614   Click here for help

GtoPdb Ligand ID: 11864

Synonyms: compound 13 [Bagal et al., 2016]
Compound class: Synthetic organic
Comment: PF-04885614 is reported as an orally bioavailable, selective inhibitor of Nav1.8 [1]. Although it exhibits good potency, subtype selectivity and favourable in vivo pharmacokinetics, its poses a hERG liability (IC50 <2 μM).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 63.93
Molecular weight 285.11
XLogP 3.16
No. Lipinski's rules broken 0
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Canonical SMILES FC(Oc1ccc(cc1)c1c[nH]c(n1)C(N)(C)C)(F)F
Isomeric SMILES CC(C)(c1[nH]cc(n1)c1ccc(cc1)OC(F)(F)F)N
InChI InChI=1S/C13H14F3N3O/c1-12(2,17)11-18-7-10(19-11)8-3-5-9(6-4-8)20-13(14,15)16/h3-7H,17H2,1-2H3,(H,18,19)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 13 [Bagal et al., 2016]
Database Links Click here for help
CAS Registry No. 1480833-70-2 (source: PubChem)
ChEMBL Ligand CHEMBL4084106
GtoPdb PubChem SID 461663420
PubChem CID 65459349
Search Google for chemical match using the InChIKey AGORGFNWYAUYSU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AGORGFNWYAUYSU
UniChem Compound Search for chemical match using the InChIKey AGORGFNWYAUYSU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AGORGFNWYAUYSU-UHFFFAOYSA-N