Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB04598
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID
- DrugBank Accession Number
- DB04598
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID (DB04598)
- Weight
- Average: 187.58
Monoisotopic: 187.00362077 - Chemical Formula
- C7H6ClNO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism U3-hydroxyanthranilate 3,4-dioxygenase Not Available Ralstonia metallidurans (strain CH34 / ATCC 43123 / DSM 2839) - 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 hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Hydroxybenzoic acid derivatives
- Alternative Parents
- 4-halobenzoic acids / Aminobenzoic acids / Halobenzoic acids / Benzoic acids / o-Aminophenols / Aniline and substituted anilines / Benzoyl derivatives / O-chlorophenols / 1-hydroxy-4-unsubstituted benzenoids / Chlorobenzenes show 11 more
- Substituents
- 1-hydroxy-4-unsubstituted benzenoid / 2-chlorophenol / 2-halophenol / 4-halobenzoic acid / 4-halobenzoic acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid / Aminobenzoic acid or derivatives show 28 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- R67LEH4X5Q
- CAS number
- Not Available
- InChI Key
- VWEPFJPQZFIOAU-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)
- IUPAC Name
- 2-amino-4-chloro-3-hydroxybenzoic acid
- SMILES
- NC1=C(C=CC(Cl)=C1O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 114947
- PubChem Substance
- 46506832
- ChemSpider
- 102886
- ChEMBL
- CHEMBL1230244
- ZINC
- ZINC000006091734
- PDBe Ligand
- 4AA
- PDB Entries
- 1yfw / 1yfx / 6bvq / 6bvs / 6d61
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 1.86 mg/mL ALOGPS logP 1.62 ALOGPS logP 1.75 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 4.56 Chemaxon pKa (Strongest Basic) 1.53 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 44.8 m3·mol-1 Chemaxon Polarizability 16.42 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
Property Value Probability Human Intestinal Absorption + 0.8796 Blood Brain Barrier - 0.8537 Caco-2 permeable - 0.5779 P-glycoprotein substrate Non-substrate 0.8098 P-glycoprotein inhibitor I Non-inhibitor 0.9833 P-glycoprotein inhibitor II Non-inhibitor 0.9942 Renal organic cation transporter Non-inhibitor 0.9533 CYP450 2C9 substrate Non-substrate 0.7965 CYP450 2D6 substrate Non-substrate 0.859 CYP450 3A4 substrate Non-substrate 0.7137 CYP450 1A2 substrate Inhibitor 0.5534 CYP450 2C9 inhibitor Non-inhibitor 0.7494 CYP450 2D6 inhibitor Non-inhibitor 0.9374 CYP450 2C19 inhibitor Non-inhibitor 0.7858 CYP450 3A4 inhibitor Non-inhibitor 0.8058 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8764 Ames test Non AMES toxic 0.8994 Carcinogenicity Non-carcinogens 0.8088 Biodegradation Not ready biodegradable 0.8951 Rat acute toxicity 1.8349 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9506 hERG inhibition (predictor II) Non-inhibitor 0.9375
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000l-1900000000-96dacc113a7cfaca76ed Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-09c8657b9adc07f0e63d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-1d90451ad1e05ea9180c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00du-0900000000-d2234e3035f87b962107 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01qc-8900000000-cf90db9f57dea2674f02 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-4900000000-e43a1c5355a7b7ac711d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-db058eb2b79d99b5228f 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]- 129.12575 predictedDeepCCS 1.0 (2019) [M+H]+ 132.95308 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.26773 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Ralstonia metallidurans (strain CH34 / ATCC 43123 / DSM 2839)
- Pharmacological action
- Unknown
- General Function
- Catalyzes the oxidative ring opening of 3-hydroxyanthranilate to 2-amino-3-carboxymuconate semialdehyde, which spontaneously cyclizes to quinolinate.
- Specific Function
- 3-hydroxyanthranilate 3,4-dioxygenase activity
- Gene Name
- nbaC
- Uniprot ID
- Q1LCS4
- Uniprot Name
- 3-hydroxyanthranilate 3,4-dioxygenase
- Molecular Weight
- 20027.475 Da
Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52