NAV

Denagliptin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Denagliptin
DrugBank Accession Number
DB16134
Background

Denagliptin is under investigation in clinical trial NCT00387972 (Study of Denagliptin in Subjects With Type 2 Diabetes Mellitus (T2DM)).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 373.379
Monoisotopic: 373.140196701
Chemical Formula
C20H18F3N3O
Synonyms
  • Denagliptin
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
DOS9ZOT21L
CAS number
483369-58-0
InChI Key
URRAHSMDPCMOTH-LNLFQRSKSA-N
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
IUPAC Name
(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILES
N[C@@H](C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1)C(=O)N1C[C@@H](F)C[C@H]1C#N

References

General References
Not Available
ChemSpider
8063427
ChEMBL
CHEMBL2110666

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3WithdrawnTreatmentType 2 Diabetes Mellitus1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.013 mg/mLALOGPS
logP2.58ALOGPS
logP2.4Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)19.69Chemaxon
pKa (Strongest Basic)7.97Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area70.12 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity93.71 m3·mol-1Chemaxon
Polarizability34.92 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0119000000-3ce1329cc44eb40854d6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fka-0948000000-abcd76f4c883ab6f51ba
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xs-4369000000-7d199b8a33311895167a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-030c-4934000000-615a8c1f02f92a0cea42
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0mi2-3961000000-1f17ec4f7101cda7816f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-6491000000-3c4754ab60af987d7c7a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:13 / Updated at February 21, 2021 18:55