RUPATADINE

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Synonyms
Status
Molecule Category Free-form
ATC R06AX28
UNII 2AE8M83G3E
EPA CompTox DTXSID00166534

Structure

InChI Key WUZYKBABMWJHDL-UHFFFAOYSA-N
Smiles Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChI
InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26ClN3
Molecular Weight 415.97
AlogP 5.63
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 29.02
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Histamine H1 receptor antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 3.9 - 3.981 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 3.9 - - -
Homo sapiens
- 3.9 - 3.981 -
Rattus norvegicus
- - - - 89

Target Conservation

Protein: Platelet activating factor receptor
Description: Platelet-activating factor receptor
Organism : Homo sapiens
P25105 ENSG00000169403
Protein: Histamine H1 receptor
Description: Histamine H1 receptor
Organism : Homo sapiens
P35367 ENSG00000196639

Related Entries

Cross References

Resources Reference
ChEBI 135673
ChEMBL CHEMBL91397
DrugBank DB11614
DrugCentral 2413
FDA SRS 2AE8M83G3E
Human Metabolome Database HMDB0240234
Guide to Pharmacology 10103
PharmGKB PA165107052
PubChem 133017
SureChEMBL SCHEMBL27703
ZINC ZINC000000598829
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