Structure

InChI Key DUIGUKRYYAGJAF-UHFFFAOYSA-N
Smile O=P(O)(O)O.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChI
InChI=1S/C17H19N3.H3O4P/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;1-5(2,3)4/h1-10H,11-14H2,(H,18,19);(H3,1,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22N3O4P
Molecular Weight 363.35
AlogP 2.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 27.63
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Histamine H1 receptor antagonist PubMed Wikipedia

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1200550
EPA CompTox DTXSID00165507
FDA SRS VPR5FPH326
PubChem 158798
SureChEMBL SCHEMBL23316