HTMT   Click here for help

GtoPdb Ligand ID: 1273

Synonyms: histamine-trifluoromethyl-toluidine | histamine-trifluoromethyltoluide | HTFMT
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: HTMT (dimaleate) is a histamime H1 and H2 receptor agonist [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 69.81
Molecular weight 382.2
XLogP 3
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(NCCc1cnc[nH]1)CCCCC(=O)Nc1ccc(cc1)C(F)(F)F
Isomeric SMILES CC(NCCc1cnc[nH]1)CCCCC(=O)Nc1ccc(cc1)C(F)(F)F
InChI InChI=1S/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)
InChI Key PMKJGGBYYNEYPA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-[2-(3H-imidazol-4-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide
Synonyms Click here for help
histamine-trifluoromethyl-toluidine | histamine-trifluoromethyltoluide | HTFMT
Database Links Click here for help
CAS Registry No. 103827-16-3 (source: Scifinder)
ChEMBL Ligand CHEMBL67601
GtoPdb PubChem SID 135650354
PubChem CID 124846
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Wikipedia Histamine_trifluoromethyl_toluidide