Details of the Drug

General Information of Drug (ID: DM4JDHO)

Drug Name
Aminopiperidine derivative 2
Synonyms PMID25482888-Compound-49
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 430.5
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C19H28F2N4O3S
IUPAC Name
2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
Canonical SMILES
CN(C)S(=O)(=O)N1CC2CN(CC2C1)[C@@H]3C[C@@H]([C@H](OC3)C4=C(C=CC(=C4)F)F)N
InChI
InChI=1S/C19H28F2N4O3S/c1-23(2)29(26,27)25-9-12-7-24(8-13(12)10-25)15-6-18(22)19(28-11-15)16-5-14(20)3-4-17(16)21/h3-5,12-13,15,18-19H,6-11,22H2,1-2H3/t12?,13?,15-,18+,19-/m1/s1
InChIKey
YOZMZFRQIDLSLZ-RVBDROBCSA-N
Cross-matching ID
PubChem CID
73673132
TTD ID
D06PIP

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.