Details of the Drug

General Information of Drug (ID: DMU1PEZ)

Drug Name
PMID25522065-Compound-6
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 450.5
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H21F3N4O
IUPAC Name
1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-one
Canonical SMILES
CN1C2=C(C3CCC(C2)N3)C4=C1C=C(C=C4)N5C=CC(=CC5=O)C6=CN=C(C=C6)C(F)(F)F
InChI
InChI=1S/C25H21F3N4O/c1-31-20-12-17(4-5-18(20)24-19-6-3-16(30-19)11-21(24)31)32-9-8-14(10-23(32)33)15-2-7-22(29-13-15)25(26,27)28/h2,4-5,7-10,12-13,16,19,30H,3,6,11H2,1H3
InChIKey
NAYVWRUHNOMLBF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
50903153
TTD ID
D0R0YB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanin-concentrating hormone receptor 1 (MCHR1) TTX4RTB MCHR1_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Melanin-concentrating hormone receptor 1 (MCHR1) DTT MCHR1 6.98E-01 -0.01 -0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel MCH1 receptor antagonists: a patent review.Expert Opin Ther Pat. 2015 Feb;25(2):193-207.