Details of the Drug

General Information of Drug (ID: DMZB140)

Drug Name
PMID25482888-Compound-71
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 452.9
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H25ClN6O2
IUPAC Name
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-chloro-4-methylquinazolin-2-yl)methyl]pyrimidine-2,4-dione
Canonical SMILES
CC#CCN1C(=CC(=O)N(C1=O)CC2=NC(=C3C=C(C=CC3=N2)Cl)C)N4CCC[C@H](C4)N
InChI
InChI=1S/C23H25ClN6O2/c1-3-4-10-29-21(28-9-5-6-17(25)13-28)12-22(31)30(23(29)32)14-20-26-15(2)18-11-16(24)7-8-19(18)27-20/h7-8,11-12,17H,5-6,9-10,13-14,25H2,1-2H3/t17-/m1/s1
InChIKey
NESYRYDEOFUJRC-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
77844155
TTD ID
D0G1CF

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.