Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID
- DrugBank Accession Number
- DB08784
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID (DB08784)
- Weight
- Average: 248.665
Monoisotopic: 248.035255249 - Chemical Formula
- C12H9ClN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UNmrA-like family domain-containing protein 1 Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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 show 7 more
- 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
- External Links
- PubChem Compound
- 1432578
- PubChem Substance
- 99445255
- ChemSpider
- 1185967
- BindingDB
- 50201619
- ChEMBL
- CHEMBL1237007
- ZINC
- ZINC000001329537
- PDBe Ligand
- ZZ0
- PDB Entries
- 2wmd
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.0588 mg/mL ALOGPS logP 3.43 ALOGPS logP 2.91 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 1.88 Chemaxon pKa (Strongest Basic) 5.35 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 62.22 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 64.76 m3·mol-1 Chemaxon Polarizability 24.18 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7989 Blood Brain Barrier + 0.8902 Caco-2 permeable + 0.6312 P-glycoprotein substrate Non-substrate 0.7815 P-glycoprotein inhibitor I Non-inhibitor 0.9415 P-glycoprotein inhibitor II Non-inhibitor 0.9344 Renal organic cation transporter Non-inhibitor 0.9011 CYP450 2C9 substrate Non-substrate 0.7423 CYP450 2D6 substrate Non-substrate 0.9005 CYP450 3A4 substrate Non-substrate 0.7477 CYP450 1A2 substrate Inhibitor 0.69 CYP450 2C9 inhibitor Non-inhibitor 0.7907 CYP450 2D6 inhibitor Non-inhibitor 0.6687 CYP450 2C19 inhibitor Non-inhibitor 0.8578 CYP450 3A4 inhibitor Inhibitor 0.5102 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6307 Ames test Non AMES toxic 0.9279 Carcinogenicity Non-carcinogens 0.8188 Biodegradation Not ready biodegradable 0.9776 Rat acute toxicity 2.5168 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9626 hERG inhibition (predictor II) Non-inhibitor 0.8706
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f8a-3290000000-4fceb17285f6ad1ca357 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-ea54c25cb7b3655f7676 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-6dce5fdf7db17c7dcaaf Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0490000000-c79c3f7bf49f15749cb3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-3ffaa01a18e3276af8fc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-1900000000-b8b5242d17dcab140bf9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f80-0940000000-3c8f689bbfad185fc3cb Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.33398 predictedDeepCCS 1.0 (2019) [M+H]+ 154.69197 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.78513 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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 a monomer, and binds argininosuccinate synthase (ASS1), the enzyme involved in nitric oxide synthesis. Association with ASS1 impairs its activity and reduces the production of nitric oxide, which subsecuently prevents apoptosis. Under normal NADPH concentrations, the protein is found as a dimer and hides the binding site for ASS1. The homodimer binds one molecule of NADPH. Has higher affinity for NADPH than for NADP(+). Binding to NADPH is necessary to form a stable dimer
- Specific Function
- Identical protein binding
- Gene Name
- NMRAL1
- Uniprot ID
- Q9HBL8
- Uniprot Name
- NmrA-like family domain-containing protein 1
- Molecular Weight
- 33344.14 Da
References
- 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