Details of the Drug

General Information of Drug (ID: DMQB4LE)

Drug Name
PMID25482888-Compound-11
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 354.4
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H26N6O
IUPAC Name
(2S)-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
Canonical SMILES
C1C[C@H](N(C1)C(=O)CNC23CC4CC2CC(C4)(C3)CN5C=NC=N5)C#N
InChI
InChI=1S/C19H26N6O/c20-8-16-2-1-3-25(16)17(26)9-22-19-6-14-4-15(19)7-18(5-14,10-19)11-24-13-21-12-23-24/h12-16,22H,1-7,9-11H2/t14?,15?,16-,18?,19?/m0/s1
InChIKey
IGRDXWYZILJAIK-YYSDWXCKSA-N
Cross-matching ID
PubChem CID
24853009
TTD ID
D0N9CV

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.