Trigonellamide

This drug entry is astuband has not been fully annotated. It is scheduled to be annotated soon.

识别

Generic Name
Trigonellamide
DrugBank Accession Number
DB11710
Background

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

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

Pharmacology

指示

Not Available

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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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毒性

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Ingredient UNII CAS InChI Key
Trigonellamide Chloride L54XNJ1D5G 1005-24-9 BWVDQVQUNNBTLK-UHFFFAOYSA-N

Categories

Drug Categories
Chemical TaxonomyProvided byClassyfire
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)
Affected organisms
Not Available

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

一般引用
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 TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
2 Completed Treatment Hypertriglyceridemias/Mixed Hyperlipidemia 1
2, 3 Completed Treatment Hyperlipidemias 1
1 Completed Not Available Healthy Subjects (HS) 2

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
Property Value Source
Water Solubility 0.725 mg/mL ALOGPS
logP -3.7 ALOGPS
logP -4.3 Chemaxon
logS -2.4 ALOGPS
pKa (Strongest Acidic) 12.24 Chemaxon
pKa (Strongest Basic) -1.5 Chemaxon
Physiological Charge 1 Chemaxon
Hydrogen Acceptor Count 1 Chemaxon
Hydrogen Donor Count 1 Chemaxon
Polar Surface Area 46.97 Å2 Chemaxon
Rotatable Bond Count 1 Chemaxon
Refractivity 39.13 m3·mol-1 Chemaxon
Polarizability 14.25 Å3 Chemaxon
Number of Rings 1 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter No Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule No Chemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available
MS/MS Spectrum - Quattro_QQQ 10V, Positive LC-MS/MS splash10-000i-0900000000-c99e0e70357eb6fa74bb
MS/MS Spectrum - Quattro_QQQ 25V, Positive LC-MS/MS splash10-0006-9000000000-93675f2b9efbaba4d471
MS/MS Spectrum - Quattro_QQQ 40V, Positive LC-MS/MS splash10-0fvl-9000000000-b1e908db583e418c2545
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive LC-MS/MS splash10-000i-0900000000-9c3104d60f21f6375b0c
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive LC-MS/MS splash10-000i-1900000000-e500f262d42edb9b3ad7
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive LC-MS/MS splash10-0006-9200000000-496b2cf62a07bea4f746
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive LC-MS/MS splash10-002f-9000000000-a17b3a63979577f6fa9e
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive LC-MS/MS splash10-00ou-9000000000-46a856cd097a7a14dc90
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive LC-MS/MS splash10-000l-6900000000-360fb882a925f7e9edc9
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive LC-MS/MS splash10-0006-9000000000-babd4e89db309a5c74cf
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
LC-MS/MS Spectrum - LC-ESI-QQ , positive LC-MS/MS splash10-000i-0900000000-9c3104d60f21f6375b0c
LC-MS/MS Spectrum - LC-ESI-QQ , positive LC-MS/MS splash10-000i-1900000000-e500f262d42edb9b3ad7
LC-MS/MS Spectrum - LC-ESI-QQ , positive LC-MS/MS splash10-0006-9200000000-052c844f974abba065eb
LC-MS/MS Spectrum - LC-ESI-QQ , positive LC-MS/MS splash10-002f-9000000000-a17b3a63979577f6fa9e
LC-MS/MS Spectrum - LC-ESI-QQ , positive LC-MS/MS splash10-00ou-9000000000-2fe6c195129f32a62a3c
LC-MS/MS Spectrum - LC-ESI-QTOF , positive LC-MS/MS splash10-000l-6900000000-360fb882a925f7e9edc9
LC-MS/MS Spectrum - LC-ESI-QTOF , positive LC-MS/MS splash10-0006-9000000000-babd4e89db309a5c74cf
MS/MS Spectrum - , positive LC-MS/MS splash10-000i-0900000000-08a578fa81c8d41a4fe6
13C NMR Spectrum 1D NMR Not Applicable
1H NMR Spectrum 1D NMR Not Applicable
1H NMR Spectrum 1D NMR Not Applicable
13C NMR Spectrum 1D NMR Not Applicable
[1H,13C] 2D NMR Spectrum 2D NMR Not Applicable

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