Details of the Drug

General Information of Drug (ID: DMWL5V0)

Drug Name
Pyrimidine derivative 33
Synonyms PMID25482888-Compound-67
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 437.9
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H24ClN5O2
IUPAC Name
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(7-chloroquinolin-2-yl)methyl]pyrimidine-2,4-dione
Canonical SMILES
CC#CCN1C(=CC(=O)N(C1=O)CC2=NC3=C(C=CC(=C3)Cl)C=C2)N4CCC[C@H](C4)N
InChI
InChI=1S/C23H24ClN5O2/c1-2-3-11-28-21(27-10-4-5-18(25)14-27)13-22(30)29(23(28)31)15-19-9-7-16-6-8-17(24)12-20(16)26-19/h6-9,12-13,18H,4-5,10-11,14-15,25H2,1H3/t18-/m1/s1
InChIKey
MRWKTDPDQXVRSA-GOSISDBHSA-N
Cross-matching ID
PubChem CID
71731606
TTD ID
D04MAZ

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.