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Carmegliptin

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

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Identification

Generic Name
Carmegliptin
DrugBank Accession Number
DB12268
Background

Carmegliptin has been used in trials studying the treatment of Diabetes Mellitus Type 2.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 377.453
Monoisotopic: 377.211469982
Chemical Formula
C20H28FN3O3
Synonyms
  • Carmegliptin
External IDs
  • R1579
  • RO4876904
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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.
DrugInteraction
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interactions in your software
AcarboseThe risk or severity of hypoglycemia can be increased when Acarbose is combined with Carmegliptin.
AcebutololThe therapeutic efficacy of Carmegliptin can be increased when used in combination with Acebutolol.
AcetazolamideThe therapeutic efficacy of Carmegliptin can be increased when used in combination with Acetazolamide.
AcetohexamideCarmegliptin may increase the hypoglycemic activities of Acetohexamide.
Acetyl sulfisoxazoleThe therapeutic efficacy of Carmegliptin can be increased when used in combination with Acetyl sulfisoxazole.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Tetrahydroisoquinolines
Sub Class
Not Available
Direct Parent
Tetrahydroisoquinolines
Alternative Parents
Anisoles / Alkyl aryl ethers / Aminopiperidines / Aralkylamines / Pyrrolidine-2-ones / N-alkylpyrrolidines / Tertiary carboxylic acid amides / Trialkylamines / Amino acids and derivatives / Lactams
show 7 more
Substituents
2-pyrrolidone / 4-aminopiperidine / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Anisole / Aralkylamine / Aromatic heteropolycyclic compound
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9Z723VGH7J
CAS number
813452-18-5
InChI Key
GUYMHFIHHOEFOA-ZCPGHIKRSA-N
InChI
InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1
IUPAC Name
(4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one
SMILES
[H][C@@]1(CF)CN(C(=O)C1)[C@@]1([H])CN2CCC3=CC(OC)=C(OC)C=C3[C@]2([H])C[C@]1([H])N

References

General References
Not Available
PubChem Compound
11417567
PubChem Substance
347828539
ChemSpider
9592454
BindingDB
50309470
ChEMBL
CHEMBL591118
ZINC
ZINC000038358483
PDBe Ligand
B1Q
PDB Entries
3kwf

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2CompletedTreatmentType 2 Diabetes Mellitus1somestatusstop reasonjust information to hide

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 Solubility1.05 mg/mLALOGPS
logP0.72ALOGPS
logP0.24Chemaxon
logS-2.6ALOGPS
pKa (Strongest Basic)8.92Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area68.03 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity100.49 m3·mol-1Chemaxon
Polarizability39.93 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-004i-0009000000-1bb19df22a9f5dc63635
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-7f1ad57d7cdaab712238
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-0019000000-f51a01b7d74bb9ced253
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2009000000-4f8ff0699afc56fdb335
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fu-0093000000-7404db4f205756ce23f4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-0159000000-e4f13a5af526ad2921b2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.79622
predicted
DeepCCS 1.0 (2019)
[M+H]+189.19176
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.10426
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:46 / Updated at February 21, 2021 18:53