Details of the Drug

General Information of Drug (ID: DMNXJ8G)

Drug Name
Xanthine/amino piperidine compound 1
Synonyms PMID25482888-Compound-53
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 483.6
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H29N9O
IUPAC Name
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
Canonical SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N4CCN=C4N(C2=O)CC5=NC6=CC=CC=C6C(=N5)C
InChI
InChI=1S/C26H29N9O/c1-3-4-13-33-22-23(31-26(33)32-12-7-8-18(27)15-32)34-14-11-28-25(34)35(24(22)36)16-21-29-17(2)19-9-5-6-10-20(19)30-21/h5-6,9-10,18H,7-8,11-16,27H2,1-2H3/t18-/m1/s1
InChIKey
WDWDEKNARRTAAI-GOSISDBHSA-N
Cross-matching ID
PubChem CID
57378228
TTD ID
D0K2ZQ

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.