IRDABISANT

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Synonyms
Status
Molecule Category Free-form
UNII WH7ISP34KA
EPA CompTox DTXSID50143375

Structure

InChI Key XUKROCVZGZNGSI-CQSZACIVSA-N
Smiles C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1
InChI
InChI=1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23N3O2
Molecular Weight 313.4
AlogP 2.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 58.22
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Mechanism of Action Action Reference
Histamine H3 receptor antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - 2-8.5 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
1.1-2 - - 2-7.2 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1.1 - - 2-2 -
Rattus norvegicus
2 - - 2.7-8.5 -

Target Conservation

Protein: Histamine H3 receptor
Description: Histamine H3 receptor
Organism : Homo sapiens
Q9Y5N1 ENSG00000101180

Cross References

Resources Reference
ChEMBL CHEMBL1829335
DrugBank DB12900
FDA SRS WH7ISP34KA
PubChem 25070031
SureChEMBL SCHEMBL118744
ZINC ZINC000068250418
CONTENTS