NAV

2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID

Identification

Generic Name
2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID
DrugBank Accession Number
DB08784
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 248.665
Monoisotopic: 248.035255249
Chemical Formula
C12H9ClN2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNmrA-like family domain-containing protein 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 pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridinecarboxylic acids and derivatives
Direct Parent
Pyridinecarboxylic acids
Alternative Parents
Aniline and substituted anilines / Aminopyridines and derivatives / Chlorobenzenes / Aryl chlorides / Imidolactams / Vinylogous amides / Heteroaromatic compounds / Amino acids / Secondary amines / Monocarboxylic acids and derivatives
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Substituents
Amine / Amino acid / Amino acid or derivatives / Aminopyridine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YEXIXVLEDGNAKM-UHFFFAOYSA-N
InChI
InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)
IUPAC Name
2-[(4-chlorophenyl)amino]pyridine-3-carboxylic acid
SMILES
OC(=O)C1=C(NC2=CC=C(Cl)C=C2)N=CC=C1

References

General References
Not Available
PubChem Compound
1432578
PubChem Substance
99445255
ChemSpider
1185967
BindingDB
50201619
ChEMBL
CHEMBL1237007
ZINC
ZINC000001329537
PDBe Ligand
ZZ0
PDB Entries
2wmd

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 Solubility0.0588 mg/mLALOGPS
logP3.43ALOGPS
logP2.91Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.88Chemaxon
pKa (Strongest Basic)5.35Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area62.22 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity64.76 m3·mol-1Chemaxon
Polarizability24.18 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7989
Blood Brain Barrier+0.8902
Caco-2 permeable+0.6312
P-glycoprotein substrateNon-substrate0.7815
P-glycoprotein inhibitor INon-inhibitor0.9415
P-glycoprotein inhibitor IINon-inhibitor0.9344
Renal organic cation transporterNon-inhibitor0.9011
CYP450 2C9 substrateNon-substrate0.7423
CYP450 2D6 substrateNon-substrate0.9005
CYP450 3A4 substrateNon-substrate0.7477
CYP450 1A2 substrateInhibitor0.69
CYP450 2C9 inhibitorNon-inhibitor0.7907
CYP450 2D6 inhibitorNon-inhibitor0.6687
CYP450 2C19 inhibitorNon-inhibitor0.8578
CYP450 3A4 inhibitorInhibitor0.5102
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6307
Ames testNon AMES toxic0.9279
CarcinogenicityNon-carcinogens0.8188
BiodegradationNot ready biodegradable0.9776
Rat acute toxicity2.5168 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9626
hERG inhibition (predictor II)Non-inhibitor0.8706
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-MSsplash10-0f8a-3290000000-4fceb17285f6ad1ca357
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-ea54c25cb7b3655f7676
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-6dce5fdf7db17c7dcaaf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0490000000-c79c3f7bf49f15749cb3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-3ffaa01a18e3276af8fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-b8b5242d17dcab140bf9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f80-0940000000-3c8f689bbfad185fc3cb
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]-152.33398
predicted
DeepCCS 1.0 (2019)
[M+H]+154.69197
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.78513
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. NmrA-like family domain-containing protein 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Redox sensor protein. Undergoes restructuring and subcellular redistribution in response to changes in intracellular NADPH/NADP(+) levels. At low NADPH concentrations the protein is found mainly as...
Gene Name
NMRAL1
Uniprot ID
Q9HBL8
Uniprot Name
NmrA-like family domain-containing protein 1
Molecular Weight
33344.14 Da
References
  1. 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 September 15, 2010 21:34 / Updated at June 12, 2020 16:52