Details of the Drug

General Information of Drug (ID: DMAPV6J)

Drug Name
MK-0249
Synonyms MK 0249; MK0249
Indication
Disease Entry ICD 11 Status REF
Insulin-resistant disorder 5A44 Clinical trial [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 431.4
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H24F3N3O2
IUPAC Name
2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
Canonical SMILES
CC1=NC2=CC=CC(=C2C(=O)N1C3=CC=C(C=C3)OCCCN4CCCC4)C(F)(F)F
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
InChIKey
DDDZBLNULGDPGA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11697697
CAS Number
1167574-41-5
DrugBank ID
DB11910
TTD ID
D0M9RQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H3 receptor (H3R) TT9JNIC HRH3_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Insulin-resistant disorder
ICD Disease Classification 5A44
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 (11)C-MK-8278 PET as a tool for pharmacodynamic brain occupancy of histamine 3 receptor inverse agonists. J Nucl Med. 2014 Jan;55(1):65-72.
2 Synthesis, structure-activity relationships, and biological profiles of a quinazolinone class of histamine H3 receptor inverse agonists. J Med Chem. 2008 Aug 14;51(15):4780-9.