clemizole   Click here for help

GtoPdb Ligand ID: 10285

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Clemizole is principally known as an antagonist of the histamine H1 receptor. It has subsequently been identified as a transient receptor potential channel blocker with activity at the TRPC5 cation channel [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 21.06
Molecular weight 325.13
XLogP 4.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Clc1ccc(cc1)Cn1c(CN2CCCC2)nc2c1cccc2
Isomeric SMILES Clc1ccc(cc1)Cn1c(CN2CCCC2)nc2c1cccc2
InChI InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
InChI Key CJXAEXPPLWQRFR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
Database Links Click here for help
ChEMBL Ligand CHEMBL1407943
DrugCentral Ligand 672
GtoPdb PubChem SID 381744966
PubChem CID 2782
RCSB PDB Ligand GX0
Search Google for chemical match using the InChIKey CJXAEXPPLWQRFR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CJXAEXPPLWQRFR
UniChem Compound Search for chemical match using the InChIKey CJXAEXPPLWQRFR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CJXAEXPPLWQRFR-UHFFFAOYSA-N