Details of the Drug

General Information of Drug (ID: DM84U7F)

Drug Name
PMID25522065-Compound-4
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 439.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H20F3N5O
IUPAC Name
1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one
Canonical SMILES
CN1C2=C(CCNCC2)C3=C1C=C(C=C3)N4C=CC(=CC4=O)C5=NN=C(C=C5)C(F)(F)F
InChI
InChI=1S/C23H20F3N5O/c1-30-19-7-10-27-9-6-17(19)16-3-2-15(13-20(16)30)31-11-8-14(12-22(31)32)18-4-5-21(29-28-18)23(24,25)26/h2-5,8,11-13,27H,6-7,9-10H2,1H3
InChIKey
RTHGRJZORFROEE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49868803
TTD ID
D0I9BT

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.