Details of the Drug

General Information of Drug (ID: DM5EFPS)

Drug Name
MK-3134
Indication
Disease Entry ICD 11 Status REF
Dementia 6D80-6D86 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 457.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H26F3N3O2
IUPAC Name
3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one
Canonical SMILES
CC1=NC2=CC=CC(=C2C(=O)N1C3=CC=C(C=C3)OC4CCN(CC4)C5CCC5)C(F)(F)F
InChI
InChI=1S/C25H26F3N3O2/c1-16-29-22-7-3-6-21(25(26,27)28)23(22)24(32)31(16)18-8-10-19(11-9-18)33-20-12-14-30(15-13-20)17-4-2-5-17/h3,6-11,17,20H,2,4-5,12-15H2,1H3
InChIKey
ZWUFGBNOUKQGBR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11973780
ChEBI ID
CHEMBL485543
CAS Number
862310-66-5
TTD ID
D0OW9L
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Dementia
ICD Disease Classification 6D80-6D86
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 ClinicalTrials.gov (NCT00887601) BOLD Functional Magnetic Resonance Imaging (fMRI) and Cerebral Blood Flow Measurements as Biomarkers for Cognition Enhancing Drugs (3134-006). U.S. National Institutes of Health.
2 Additive effects of a cholinesterase inhibitor and a histamine inverse agonist on scopolamine deficits in humans. Psychopharmacology (Berl). 2011 Dec;218(3):513-24.