DIBENZEPIN

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Synonyms
Status
Molecule Category Free-form
ATC N06AA08
UNII 510SJZ1Y6L
EPA CompTox DTXSID7022916

Structure

InChI Key QPGGEKPRGVJKQB-UHFFFAOYSA-N
Smiles CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
InChI
InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N3O
Molecular Weight 295.39
AlogP 2.98
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 26.79
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Histamine H1 receptor antagonist ANTAGONIST PubMed PubMed PubMed PubMed PubMed 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
- - - 20 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 20 -

Target Conservation

Protein: Norepinephrine transporter
Description: Sodium-dependent noradrenaline transporter
Organism : Homo sapiens
P23975 ENSG00000103546
Protein: Histamine H1 receptor
Description: Histamine H1 receptor
Organism : Homo sapiens
P35367 ENSG00000196639

Cross References

Resources Reference
ChEBI 93394
ChEMBL CHEMBL1442422
DrugBank DB13225
DrugCentral 856
FDA SRS 510SJZ1Y6L
PubChem 9419
SureChEMBL SCHEMBL49286
ZINC ZINC000000001275
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