JT010   Click here for help

GtoPdb Ligand ID: 10275

Synonyms: JT-010 | molecule 1 [PMID: 26630251]
PDB Ligand
Compound class: Synthetic organic
Comment: JT010 is a selective activator of the TRPA1 cation channel [1]. It opens the channel by covalently and site-selectively binding to Cys621 of the protein, a mechanism that is mediated by the compound's chloroacetyl group.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 79.9
Molecular weight 354.08
XLogP 2.57
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCCCN(c1scc(n1)c1ccc(cc1)OC)C(=O)CCl
Isomeric SMILES COCCCN(c1scc(n1)c1ccc(cc1)OC)C(=O)CCl
InChI InChI=1S/C16H19ClN2O3S/c1-21-9-3-8-19(15(20)10-17)16-18-14(11-23-16)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3
InChI Key KZMAWJRXKGLWGS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
JT-010 | molecule 1 [PMID: 26630251]
Database Links Click here for help
CAS Registry No. 917562-33-5 (source: PubChem)
GtoPdb PubChem SID 381744956
PubChem CID 18524489
RCSB PDB Ligand JT0
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Tocris
JT010
Cat. No. 6269