Structure

InChI Key DBAKFASWICGISY-BTJKTKAUSA-N
Smiles CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChI
InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23ClN2O4
Molecular Weight 390.87
AlogP 3.82
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 16.13
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Mechanism of Action Action Reference
Histamine H1 receptor antagonist ANTAGONIST PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 0.000291-12 - - -
Mus musculus
- - - - 71.8
Plasmodium falciparum
- 398.11 - - -
Sus scrofa
- - - - 70.09

Target Conservation

Protein: Histamine H1 receptor

Description: Histamine H1 receptor

Organism : Homo sapiens

P35367 ENSG00000196639

Cross References

Resources Reference
CAS NUMBER 113-92-8
ChEBI 3645
ChEMBL CHEMBL1659
FDA SRS V1Q0O9OJ9Z
KEGG C07780
PubChem 5281068
SureChEMBL SCHEMBL33357