Details of the Drug

General Information of Drug (ID: DMQOVKF)

Drug Name
PMID25482888-Compound-72
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 430.5
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H26N6O2
IUPAC Name
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)pyrimidine-2,4-dione
Canonical SMILES
CC#CCN1C(=CC(=O)N(C1=O)CC2=NC3=CC=CC4=C3C(=N2)CC4)N5CCC[C@H](C5)N
InChI
InChI=1S/C24H26N6O2/c1-2-3-12-29-21(28-11-5-7-17(25)14-28)13-22(31)30(24(29)32)15-20-26-18-8-4-6-16-9-10-19(27-20)23(16)18/h4,6,8,13,17H,5,7,9-12,14-15,25H2,1H3/t17-/m1/s1
InChIKey
VRAJXOQRFSNNNZ-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
77844211
TTD ID
D0PF2W

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.