MK-0249

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Synonyms
Status
Molecule Category Free-form
UNII KF50235Q04
EPA CompTox DTXSID70151492

Structure

InChI Key DDDZBLNULGDPGA-UHFFFAOYSA-N
Smiles Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChI
InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24F3N3O2
Molecular Weight 431.46
AlogP 4.58
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 47.36
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Histamine H3 receptor inverse agonist INVERSE AGONIST 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
- 1.7 0.631 0.5312-33 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.7 0.631 0.5312-6.8 -
Macaca mulatta
- - - 4.3 -
Rattus norvegicus
- - - 33 -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL476323
DrugBank DB11910
FDA SRS KF50235Q04
Guide to Pharmacology 7346
PubChem 11697697
SureChEMBL SCHEMBL119607
ZINC ZINC000038269036
CONTENTS