Trigonellamide

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

Identification

Name
Trigonellamide
Accession Number
DB11710
Description

Trigonellamide is under investigation in clinical trial NCT01930240 (The Safety of a Hypolipidemic Agent in Healthy Normal Volunteers).

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 137.1592
Monoisotopic: 137.07148792
Chemical Formula
C7H9N2O
Synonyms
Not Available
External IDs
  • Tria 662

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Trigonellamide ChlorideL54XNJ1D5G1005-24-9BWVDQVQUNNBTLK-UHFFFAOYSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridinecarboxylic acids and derivatives
Direct Parent
Nicotinamides
Alternative Parents
N-methylpyridinium compounds / Pyridinium derivatives / Vinylogous amides / Heteroaromatic compounds / Primary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Aromatic heteromonocyclic compound / Azacycle / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / N-methylpyridinium / Nicotinamide / Organic cation / Organic nitrogen compound
show 8 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyridinium ion (CHEBI:16797) / a small molecule (CPD-396)

Chemical Identifiers

UNII
UM47085BXC
CAS number
3106-60-3
InChI Key
LDHMAVIPBRSVRG-UHFFFAOYSA-O
InChI
InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
IUPAC Name
3-carbamoyl-1-methylpyridin-1-ium
SMILES
C[N+]1=CC=CC(=C1)C(N)=O

References

General References
Not Available
Human Metabolome Database
HMDB0000699
KEGG Compound
C02918
PubChem Compound
457
PubChem Substance
347828075
ChemSpider
444
BindingDB
50416500
ChEBI
16797
ChEMBL
CHEMBL71733
ZINC
ZINC000000155368
PDBe Ligand
8GC
Wikipedia
1-Methylnicotinamide
PDB Entries
5xvk / 5xvq

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHypertriglyceridemias / Mixed Hyperlipidemia1
2, 3CompletedTreatmentHyperlipidemias1
1CompletedNot AvailableHealthy Volunteers2

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 Solubility0.725 mg/mLALOGPS
logP-3.7ALOGPS
logP-4.3ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)12.24ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.97 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.13 m3·mol-1ChemAxon
Polarizability14.25 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-000i-0900000000-c99e0e70357eb6fa74bb
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-0006-9000000000-93675f2b9efbaba4d471
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-0fvl-9000000000-b1e908db583e418c2545
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-000i-0900000000-9c3104d60f21f6375b0c
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-000i-1900000000-e500f262d42edb9b3ad7
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-0006-9200000000-496b2cf62a07bea4f746
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-002f-9000000000-a17b3a63979577f6fa9e
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-00ou-9000000000-46a856cd097a7a14dc90
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-000l-6900000000-360fb882a925f7e9edc9
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-0006-9000000000-babd4e89db309a5c74cf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-000i-0900000000-9c3104d60f21f6375b0c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-000i-1900000000-e500f262d42edb9b3ad7
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9200000000-052c844f974abba065eb
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-002f-9000000000-a17b3a63979577f6fa9e
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00ou-9000000000-2fe6c195129f32a62a3c
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000l-6900000000-360fb882a925f7e9edc9
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0006-9000000000-babd4e89db309a5c74cf
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000i-0900000000-08a578fa81c8d41a4fe6
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Drug created on October 20, 2016 20:41 / Updated on June 12, 2020 16:53