Details of the Drug

General Information of Drug (ID: DM54DXT)

Drug Name
PMID25522065-Compound-3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 438.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H21F3N4O
IUPAC Name
1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]pyridin-2-one
Canonical SMILES
CN1C2=C(CNCCC2)C3=C1C=C(C=C3)N4C=CC(=CC4=O)C5=NC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C24H21F3N4O/c1-30-21-3-2-9-28-14-19(21)18-6-5-17(12-22(18)30)31-10-8-15(11-23(31)32)20-7-4-16(13-29-20)24(25,26)27/h4-8,10-13,28H,2-3,9,14H2,1H3
InChIKey
KTVJCRABCWFUNK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49869209
TTD ID
D0CC6Q

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.