Details of the Drug

General Information of Drug (ID: DMCUQFG)

Drug Name
Pyrimidine derivative 32
Synonyms PMID25482888-Compound-66
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 418.5
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H26N6O2
IUPAC Name
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(4-methylquinazolin-2-yl)methyl]pyrimidine-2,4-dione
Canonical SMILES
CC#CCN1C(=CC(=O)N(C1=O)CC2=NC3=CC=CC=C3C(=N2)C)N4CCC[C@H](C4)N
InChI
InChI=1S/C23H26N6O2/c1-3-4-12-28-21(27-11-7-8-17(24)14-27)13-22(30)29(23(28)31)15-20-25-16(2)18-9-5-6-10-19(18)26-20/h5-6,9-10,13,17H,7-8,11-12,14-15,24H2,1-2H3/t17-/m1/s1
InChIKey
GHHYMLIQMIXJDE-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
71731242
TTD ID
D0CW9H

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.