NAV

Retagliptin

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

Identification

Generic Name
Retagliptin
DrugBank Accession Number
DB14898
Background

Retagliptin is under investigation in clinical trial NCT02822534 (The Pharmacokinetics and Pharmacodynamics Study of Single and Multiple Dose of SP2086 in Type 2 Diabetes Patients).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 464.368
Monoisotopic: 464.128309434
Chemical Formula
C19H18F6N4O3
Synonyms
Not Available
External IDs
  • SP2086
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
Amphetamines and derivatives / Aralkylamines / Fluorobenzenes / Carbonylimidazoles / N-substituted imidazoles / Aryl fluorides / Vinylogous amides / Tertiary carboxylic acid amides / Methyl esters / Heteroaromatic compounds
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Substituents
Alkyl fluoride / Alkyl halide / Amine / Amphetamine or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
328C4R3P9L
CAS number
1174122-54-3
InChI Key
WIIAMRXFUJLYEF-SNVBAGLBSA-N
InChI
InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3/t10-/m1/s1
IUPAC Name
methyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILES
COC(=O)C1=C2CN(CCN2C(=N1)C(F)(F)F)C(=O)C[C@H](N)CC1=CC(F)=C(F)C=C1F

References

General References
Not Available
ChemSpider
57583801

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Unknown StatusTreatmentType 2 Diabetes Mellitus3
2CompletedPreventionType 2 Diabetes Mellitus1
2CompletedTreatmentType 2 Diabetes Mellitus1
1CompletedTreatmentImpaired Renal Function1
1CompletedTreatmentType 2 Diabetes Mellitus6

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 Solubility0.0138 mg/mLALOGPS
logP2.34ALOGPS
logP2.25Chemaxon
logS-4.5ALOGPS
pKa (Strongest Basic)8.78Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area90.45 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity99.48 m3·mol-1Chemaxon
Polarizability40.13 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-014i-0000900000-cdab7a4d91b214ba885d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-adda8e44333693c8f838
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0100900000-8ae15245b7d309748ce2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0793800000-7e753d440a9d9d97027c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xr-0070900000-c1c998d1546677800693
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05be-0945100000-59bd2a9e91f824825846
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:33 / Updated at June 12, 2020 16:53