Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Salicylhydroxamic Acid
- DrugBank Accession Number
- DB03819
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Salicylhydroxamic Acid (DB03819)
- Weight
- Average: 153.1354
Monoisotopic: 153.042593095 - Chemical Formula
- C7H7NO3
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ADihydroorotate dehydrogenase (quinone), mitochondrial inhibitorPlasmodium falciparum (isolate 3D7) - 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcenocoumarol The therapeutic efficacy of Acenocoumarol can be increased when used in combination with Salicylhydroxamic Acid. Dicoumarol The therapeutic efficacy of Dicoumarol can be increased when used in combination with Salicylhydroxamic Acid. Fluindione The therapeutic efficacy of Fluindione can be increased when used in combination with Salicylhydroxamic Acid. Phenindione The therapeutic efficacy of Phenindione can be increased when used in combination with Salicylhydroxamic Acid. Phenprocoumon The therapeutic efficacy of Phenprocoumon can be increased when used in combination with Salicylhydroxamic Acid. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Salicylamides
- Alternative Parents
- Benzoyl derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Hydroxamic acids / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Benzoyl / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxamic acid / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- phenols, hydroxamic acid (CHEBI:45615)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8Q07182D0T
- CAS number
- 89-73-6
- InChI Key
- HBROZNQEVUILML-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)
- IUPAC Name
- N,2-dihydroxybenzamide
- SMILES
- ONC(=O)C1=CC=CC=C1O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C11343
- PubChem Compound
- 66644
- PubChem Substance
- 46507261
- ChemSpider
- 60011
- BindingDB
- 50015089
- ChEBI
- 45615
- ChEMBL
- CHEMBL309339
- ZINC
- ZINC000018169763
- Therapeutic Targets Database
- DNC001266
- PDBe Ligand
- SHA
- PDB Entries
- 1ck6 / 1v0h / 2qpk / 3fnl / 3gcj / 3vll / 5rtr
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
Property Value Source melting point (°C) 168 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 8.03 mg/mL ALOGPS logP 0.21 ALOGPS logP 1.17 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 7.96 Chemaxon pKa (Strongest Basic) -5.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69.56 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 38.88 m3·mol-1 Chemaxon Polarizability 14.17 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 + 0.9944 Blood Brain Barrier + 0.8822 Caco-2 permeable - 0.5208 P-glycoprotein substrate Non-substrate 0.8589 P-glycoprotein inhibitor I Non-inhibitor 0.9334 P-glycoprotein inhibitor II Non-inhibitor 0.9898 Renal organic cation transporter Non-inhibitor 0.9412 CYP450 2C9 substrate Non-substrate 0.8185 CYP450 2D6 substrate Non-substrate 0.7869 CYP450 3A4 substrate Non-substrate 0.6227 CYP450 1A2 substrate Non-inhibitor 0.7641 CYP450 2C9 inhibitor Non-inhibitor 0.9232 CYP450 2D6 inhibitor Non-inhibitor 0.7257 CYP450 2C19 inhibitor Non-inhibitor 0.9045 CYP450 3A4 inhibitor Non-inhibitor 0.8834 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8806 Ames test AMES toxic 0.9107 Carcinogenicity Non-carcinogens 0.7763 Biodegradation Not ready biodegradable 0.6014 Rat acute toxicity 1.5175 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9866 hERG inhibition (predictor II) Non-inhibitor 0.9257
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-3900000000-698feafab5bad90e0259 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-2900000000-88701354aeff38cae29c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0gc3-1900000000-0f189161c9726ed71294 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9400000000-24efb75c98add968df3d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dm-7900000000-c155c80ca6121f289e5d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-15e0b10c3c6d27556356 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfr-9200000000-68fcd14de398d1ae0a34 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]- 130.7340263 predictedDarkChem Lite v0.1.0 [M-H]- 130.5375263 predictedDarkChem Lite v0.1.0 [M-H]- 128.42252 predictedDeepCCS 1.0 (2019) [M+H]+ 131.6594263 predictedDarkChem Lite v0.1.0 [M+H]+ 131.7514263 predictedDarkChem Lite v0.1.0 [M+H]+ 130.87257 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.9200263 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.9791263 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.65448 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Plasmodium falciparum (isolate 3D7)
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Dihydroorotate dehydrogenase activity
- Specific Function
- Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor.
- Gene Name
- Not Available
- Uniprot ID
- Q08210
- Uniprot Name
- Dihydroorotate dehydrogenase (quinone), mitochondrial
- Molecular Weight
- 65557.87 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 27, 2024 19:14