Details of the Drug

General Information of Drug (ID: DM8JIDR)

Drug Name
PMID25482888-Compound-12
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 427.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H25N5O2
IUPAC Name
1-[(2S)-2-amino-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile
Canonical SMILES
C1CC(N(C1)C(=O)[C@H](CC2=CC=C(C=C2)OC3=CC=C(C=C3)NC4=CC=CC=N4)N)C#N
InChI
InChI=1S/C25H25N5O2/c26-17-20-4-3-15-30(20)25(31)23(27)16-18-6-10-21(11-7-18)32-22-12-8-19(9-13-22)29-24-5-1-2-14-28-24/h1-2,5-14,20,23H,3-4,15-16,27H2,(H,28,29)/t20?,23-/m0/s1
InChIKey
UTSGGYFCIGGJDF-AKRCKQFNSA-N
Cross-matching ID
PubChem CID
69163062
TTD ID
D0LG1I

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.