Details of the Drug

General Information of Drug (ID: DMXN4KB)

Drug Name
PMID25522065-Compound-27
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 467.5
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H23F2N7O2
IUPAC Name
1-(6,7-difluoro-3-methoxyquinoxalin-2-yl)-3-[1-(1H-indazol-6-ylmethyl)piperidin-4-yl]urea
Canonical SMILES
COC1=NC2=CC(=C(C=C2N=C1NC(=O)NC3CCN(CC3)CC4=CC5=C(C=C4)C=NN5)F)F
InChI
InChI=1S/C23H23F2N7O2/c1-34-22-21(28-19-9-16(24)17(25)10-20(19)29-22)30-23(33)27-15-4-6-32(7-5-15)12-13-2-3-14-11-26-31-18(14)8-13/h2-3,8-11,15H,4-7,12H2,1H3,(H,26,31)(H2,27,28,30,33)
InChIKey
XSQADOWIAZCVIY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71483227
TTD ID
D00HQJ

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.