Details of the Drug

General Information of Drug (ID: DMQJK70)

Drug Name
Tricyclic heterocycle derivative 6
Synonyms PMID25482888-Compound-55
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 455.5
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H29N7O4
IUPAC Name
tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate
Canonical SMILES
CC#CCN1C2=C(N=C3N(C(=O)CN3C2=O)C)N=C1N4CCC[C@H](C4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H29N7O4/c1-6-7-11-28-16-17(24-19-26(5)15(30)13-29(19)18(16)31)25-20(28)27-10-8-9-14(12-27)23-21(32)33-22(2,3)4/h14H,8-13H2,1-5H3,(H,23,32)/t14-/m1/s1
InChIKey
CBLPHWVBNDVSJU-CQSZACIVSA-N
Cross-matching ID
PubChem CID
90129657
TTD ID
D0E8AS

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.