DIMETHYL-(TETRAHYDRO-PYRAN-4-YL)-{4-[(3-P-TOLYL-8,9-DIHYDRO-7H-BENZOCYCLOHEPTENE-6-CARBONYL)-AMINO]-BENZYL}-AMMONIUM

/static/temp/default.svg Search structure
Synonyms
Molecule Category Salt-form
UNII BQW1Y9KIIP
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VDALIBWXVQVFGZ-UHFFFAOYSA-N
Smiles [Cl-].Cc1ccc(cc1)c2ccc3CCCC(=Cc3c2)C(=O)Nc4ccc(C[N+](C)(C)C5CCOCC5)cc4
InChI
InChI=1S/C33H38N2O2.ClH/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32;/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H39ClN2O2
Molecular Weight 531.13

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 27 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 27 - - -

Cross References

Resources Reference
ChEMBL CHEMBL41275
FDA SRS BQW1Y9KIIP
PubChem 183789
SureChEMBL SCHEMBL48548
CONTENTS