A-967079   Click here for help

GtoPdb Ligand ID: 6280

Synonyms: A 967079 | A967079
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 32.59
Molecular weight 207.11
XLogP 3.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(=NO)C(=Cc1ccc(cc1)F)C
Isomeric SMILES CC/C(=N\O)/C(=C/c1ccc(cc1)F)/C
InChI InChI=1S/C12H14FNO/c1-3-12(14-15)9(2)8-10-4-6-11(13)7-5-10/h4-8,15H,3H2,1-2H3/b9-8+,14-12+
InChI Key HKROEBDHHKMNBZ-CHBKHGQFSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPA1 Hs Gating inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 This compoud also acts as a gating inhibitor at the rat and mouse TRPA1. [1]
Description: Calcium imaging
Conditions: HEK-293F cells expressing TRPA1