PF-4840154   Click here for help

GtoPdb Ligand ID: 6309

Synonyms: PF 4840154 | PF4840154
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 82.62
Molecular weight 466.31
XLogP 3.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(CNc1nc(ncc1C(=O)NCc1ccccc1)N1CCN(CC1)CC1CCCOC1)C
Isomeric SMILES CC(CNc1nc(ncc1C(=O)NCc1ccccc1)N1CCN(CC1)CC1CCCOC1)C
InChI InChI=1S/C26H38N6O2/c1-20(2)15-27-24-23(25(33)28-16-21-7-4-3-5-8-21)17-29-26(30-24)32-12-10-31(11-13-32)18-22-9-6-14-34-19-22/h3-5,7-8,17,20,22H,6,9-16,18-19H2,1-2H3,(H,28,33)(H,27,29,30)
InChI Key PPANZCQXFYBGHN-UHFFFAOYSA-N
References
1. Ryckmans T, Aubdool AA, Bodkin JV, Cox P, Brain SD, Dupont T, Fairman E, Hashizume Y, Ishii N, Kato T et al.. (2011)
Design and pharmacological evaluation of PF-4840154, a non-electrophilic reference agonist of the TrpA1 channel.
Bioorg Med Chem Lett, 21 (16): 4857-9. [PMID:21741838]