Details of the Drug

General Information of Drug (ID: DMX5R9N)

Drug Name
PMID25482888-Compound-34
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 376.5
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H24N6O
IUPAC Name
2-[[7-(3-aminopiperidin-1-yl)-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
Canonical SMILES
CC1=CC(=C2C(=N1)N(C(=O)N2CC3=CC=CC=C3C#N)C)N4CCCC(C4)N
InChI
InChI=1S/C21H24N6O/c1-14-10-18(26-9-5-8-17(23)13-26)19-20(24-14)25(2)21(28)27(19)12-16-7-4-3-6-15(16)11-22/h3-4,6-7,10,17H,5,8-9,12-13,23H2,1-2H3
InChIKey
UWSKGQJKQNVRJZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
70975627
TTD ID
D0A5QV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dipeptidyl peptidase 4 (DPP-4) TTDIGC1 DPP4_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
Dipeptidyl peptidase 4 (DPP-4) DTT DPP4 9.54E-01 -0.27 -1.85
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 DPP-4 inhibitors: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Feb;25(2):209-36.