Details of the Drug

General Information of Drug (ID: DM3DIW9)

Drug Name
1,2,4-triazole [4,3-a]quinoxaline derivative 2
Synonyms PMID27321640-Compound-34
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 366.8
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H19ClN4O
IUPAC Name
1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
Canonical SMILES
CCCCOC1=CC(=C(C=C1)Cl)C2=NN=C3N2C4=CC=CC=C4N=C3C
InChI
InChI=1S/C20H19ClN4O/c1-3-4-11-26-14-9-10-16(21)15(12-14)20-24-23-19-13(2)22-17-7-5-6-8-18(17)25(19)20/h5-10,12H,3-4,11H2,1-2H3
InChIKey
ITEIGISUTJIFPA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60151243
TTD ID
D0RI3W

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 10A (PDE10) TTJW4LU PDE10_HUMAN Inhibitor [1]
Phosphodiesterase 2A (PDE2A) TTJGW1Z PDE2A_HUMAN Inhibitor [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
Phosphodiesterase 10A (PDE10) DTT PDE10A 1.99E-01 -0.07 -0.21
Phosphodiesterase 10A (PDE10) DTT PDE10A 4.51E-01 -0.05 -0.32
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Towards selective phosphodiesterase 2A (PDE2A) inhibitors: a patent review (2010 - present).Expert Opin Ther Pat. 2016 Aug;26(8):933-46.