5-Bromonicotinamide

Identification

Generic Name
5-Bromonicotinamide
DrugBank Accession Number
DB01854
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 201.021
Monoisotopic: 199.958525439
Chemical Formula
C6H5BrN2O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGPI-linked NAD(P)(+)--arginine ADP-ribosyltransferase 1Not AvailableHumans
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 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
Aryl bromides / Heteroaromatic compounds / Primary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organobromides / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Nicotinamide / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
FCT9J0CUP7
CAS number
28733-43-9
InChI Key
YOQRXZIMSKLRCY-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)
IUPAC Name
5-bromopyridine-3-carboxamide
SMILES
NC(=O)C1=CN=CC(Br)=C1

References

General References
Not Available
PubChem Compound
1808
PubChem Substance
46508285
ChemSpider
1742
ZINC
ZINC000000071433
PDBe Ligand
BRT
PDB Entries
1gxz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility16.7 mg/mLALOGPS
logP0.08ALOGPS
logP0.37Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)13.07Chemaxon
pKa (Strongest Basic)1.97Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.98 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity40.6 m3·mol-1Chemaxon
Polarizability15.11 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9786
Blood Brain Barrier+0.9887
Caco-2 permeable+0.6816
P-glycoprotein substrateNon-substrate0.8784
P-glycoprotein inhibitor INon-inhibitor0.9608
P-glycoprotein inhibitor IINon-inhibitor0.9923
Renal organic cation transporterNon-inhibitor0.8562
CYP450 2C9 substrateNon-substrate0.8966
CYP450 2D6 substrateNon-substrate0.8826
CYP450 3A4 substrateNon-substrate0.7111
CYP450 1A2 substrateInhibitor0.6408
CYP450 2C9 inhibitorNon-inhibitor0.8323
CYP450 2D6 inhibitorNon-inhibitor0.8415
CYP450 2C19 inhibitorNon-inhibitor0.7706
CYP450 3A4 inhibitorNon-inhibitor0.8651
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8573
Ames testNon AMES toxic0.8457
CarcinogenicityNon-carcinogens0.8945
BiodegradationNot ready biodegradable0.9795
Rat acute toxicity1.8382 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9953
hERG inhibition (predictor II)Non-inhibitor0.9212
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0k9t-2920000000-274cf2b9646aee308c5f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0490000000-47d20f659b3f4a3c45b3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-0900000000-1f6d00291a9112ae6c88
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-2dc29768d6b1ac336095
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-0900000000-ee1c54d26c7f4a23a9b9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-b4b55b0a39d017e828f9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-46ff49d18e0db9a3c2a3
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]-126.76533
predicted
DeepCCS 1.0 (2019)
[M+H]+130.59123
predicted
DeepCCS 1.0 (2019)
[M+Na]+139.98355
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Nad+ adp-ribosyltransferase activity
Specific Function
Has ADP-ribosyltransferase activity toward GLP1R.
Gene Name
ART1
Uniprot ID
P52961
Uniprot Name
GPI-linked NAD(P)(+)--arginine ADP-ribosyltransferase 1
Molecular Weight
36334.32 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52