Details of the Drug

General Information of Drug (ID: DMB3DMR)

Drug Name
PMID25482888-Compound-56
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 534.6
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C28H26N10O2
IUPAC Name
3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(2-cyanopyridin-3-yl)methyl]-2,6-dioxopurin-3-yl]methyl]pyridine-2-carbonitrile
Canonical SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=C(N=CC=C4)C#N)CC5=C(N=CC=C5)C#N
InChI
InChI=1S/C28H26N10O2/c1-2-3-13-36-24-25(34-27(36)35-12-6-9-21(31)18-35)37(16-19-7-4-10-32-22(19)14-29)28(40)38(26(24)39)17-20-8-5-11-33-23(20)15-30/h4-5,7-8,10-11,21H,6,9,12-13,16-18,31H2,1H3/t21-/m1/s1
InChIKey
BQCBNCZDTPPBMN-OAQYLSRUSA-N
Cross-matching ID
PubChem CID
73388310
TTD ID
D0T6SD

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.