clobenpropit   Click here for help

GtoPdb Ligand ID: 1223

Synonyms: VUF 9153 | VUF-9153
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Clobenpropit (dihydrobromide) is a highly potent H3 receptor antagonist and H4 receptor partial agonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 92.36
Molecular weight 308.09
XLogP 2.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)CN=C(SCCCc1cnc[nH]1)N
Isomeric SMILES Clc1ccc(cc1)CN=C(SCCCc1cnc[nH]1)N
InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
InChI Key UCAIEVHKDLMIFL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N'-[(4-chlorophenyl)methyl]-1-[3-(3H-imidazol-4-yl)propylsulfanyl]methanimidamide
Synonyms Click here for help
VUF 9153 | VUF-9153
Database Links Click here for help
BindingDB Ligand 50051190
CAS Registry No. 145231-45-4 (source: Scifinder)
ChEBI CHEBI:64177
ChEMBL Ligand CHEMBL14690
GtoPdb PubChem SID 135650109
PubChem CID 2790
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Wikipedia Clobenpropit