Details of the Drug

General Information of Drug (ID: DMZV3SY)

Drug Name
Denagliptin
Synonyms GW 823093; GW823093; (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoro-pyrrolidine-2-carbonitrile
Indication
Disease Entry ICD 11 Status REF
Type-2 diabetes 5A11 Phase 2/3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 373.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H18F3N3O
IUPAC Name
(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
Canonical SMILES
C1[C@@H](CN([C@@H]1C#N)C(=O)[C@H](C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)N)F
InChI
InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/t16-,17-,19-/m0/s1
InChIKey
URRAHSMDPCMOTH-LNLFQRSKSA-N
Cross-matching ID
PubChem CID
9887755
CAS Number
483369-58-0
UNII
DOS9ZOT21L
DrugBank ID
DB16134
TTD ID
D06VCN

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Type-2 diabetes
ICD Disease Classification 5A11
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 ClinicalTrials.gov (NCT00387972) Study Of Denagliptin In Subjects With Type 2 Diabetes Mellitus (T2DM). U.S. National Institutes of Health.
2 Emerging drug candidates of dipeptidyl peptidase IV (DPP IV) inhibitor class for the treatment of Type 2 Diabetes. Curr Drug Targets. 2009 Jan;10(1):71-87.