capsazepine   Click here for help

GtoPdb Ligand ID: 2461

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 87.82
Molecular weight 376.1
XLogP 4.56
No. Lipinski's rules broken 0
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Canonical SMILES Clc1ccc(cc1)CCNC(=S)N1CCCc2c(C1)cc(O)c(c2)O
Isomeric SMILES Clc1ccc(cc1)CCNC(=S)N1CCCc2c(C1)cc(O)c(c2)O
InChI InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPV1 Hs Channel blocker Antagonist 7.4 pIC50 - 2
pIC50 7.4 (IC50 3.9x10-8 M) [2]
Voltage: -60.0 mV
TRPV1 Rn Channel blocker Antagonist 6.7 pIC50 - 2
pIC50 6.7 [2]
Voltage: -60.0 mV
TRPM8 Mm Channel blocker Antagonist 4.7 pIC50 - 1
pIC50 4.7 (IC50 1.8x10-5 M) [1]
Voltage: Physiological