Structure

InChI Key ASDOKGIIKXGMNB-UHFFFAOYSA-N
Smiles O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChI
InChI=1S/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H43ClN2O8
Molecular Weight 763.29
AlogP 3.06
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 35.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Histamine H1 receptor antagonist ANTAGONIST PubMed ISBN
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- 812.83 - 450-940 12.16-13.57

Target Conservation

Protein: Histamine H1 receptor

Description: Histamine H1 receptor

Organism : Homo sapiens

P35367 ENSG00000196639

Cross References

Resources Reference
ChEBI 31680
ChEMBL CHEMBL1200467
FDA SRS M20215MUFR
PubChem 25096
SureChEMBL SCHEMBL41333