A-803467   Click here for help

GtoPdb Ligand ID: 5734

Synonyms: A 803467 | A803467
PDB Ligand
Compound class: Synthetic organic
Comment: A-803467 is a voltage-gated sodium (Nav) channel inhibitor, with selectivity for the Nav subtype. It has been used in experimantal work to investigate the link between Nav1.8 knockdown and inflammatory and neuropathic pain. Since A-803467 exhibits poor oral pharmacokinetics in preclinical models, an optimised compound was designed in the form of PF-04885614, which is orally bioavailable and has improved selectivty and a reduced (but still not ideal) hERG liability [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 60.7
Molecular weight 357.08
XLogP 4.1
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(cc(c1)OC)NC(=O)c1ccc(o1)c1ccc(cc1)Cl
Isomeric SMILES COc1cc(cc(c1)OC)NC(=O)c1ccc(o1)c1ccc(cc1)Cl
InChI InChI=1S/C19H16ClNO4/c1-23-15-9-14(10-16(11-15)24-2)21-19(22)18-8-7-17(25-18)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,22)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
A 803467 | A803467
Database Links Click here for help
CAS Registry No. 944261-79-4 (source: Scifinder)
ChEMBL Ligand CHEMBL250699
GtoPdb PubChem SID 178102360
PubChem CID 16038374
RCSB PDB Ligand 95T, 95T
Search Google for chemical match using the InChIKey VHKBTPQDHDSBSP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VHKBTPQDHDSBSP
UniChem Compound Search for chemical match using the InChIKey VHKBTPQDHDSBSP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VHKBTPQDHDSBSP-UHFFFAOYSA-N

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A 803467 (links to external site)
Cat. No. 2976