Details of the Drug

General Information of Drug (ID: DMFKTJL)

Drug Name
Aminopiperidine derivative 1
Synonyms PMID25482888-Compound-48
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 415.5
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H27F2N3O3S
IUPAC Name
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine
Canonical SMILES
CS(=O)(=O)N1CCC2(C1)CCN(C2)[C@@H]3C[C@@H]([C@H](OC3)C4=C(C=CC(=C4)F)F)N
InChI
InChI=1S/C19H27F2N3O3S/c1-28(25,26)24-7-5-19(12-24)4-6-23(11-19)14-9-17(22)18(27-10-14)15-8-13(20)2-3-16(15)21/h2-3,8,14,17-18H,4-7,9-12,22H2,1H3/t14-,17+,18-,19?/m1/s1
InChIKey
ICJHPFIPAVQZIX-HCGGPHHBSA-N
Cross-matching ID
PubChem CID
73673008
TTD ID
D0A6LI

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.