This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- AR-42
- DrugBank Accession Number
- DB12707
- Background
AR-42 has been used in trials studying the treatment of Meningioma, Acoustic Neuroma, Testicular Lymphoma, Intraocular Lymphoma, and Vestibular Schwannoma, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for AR-42 (DB12707)
- Weight
- Average: 312.369
Monoisotopic: 312.147392512 - Chemical Formula
- C18H20N2O3
- Synonyms
- (S)-(+)-N-HYDROXY-4-(3-METHYL-2-PHENYL-BUTYRYLAMINO)-BENZAMIDE
- (αS)-N-[4-[(Hydroxyamino)carbonyl]phenyl]-α-(1-methylethyl)benzeneacetamide
- BENZENEACETAMIDE, N-(4-((HYDROXYAMINO)CARBONYL)PHENYL)-.ALPHA.-(1-METHYLETHYL)-, (.ALPHA.S)-
- N-Hydroxy-4-(3-methyl-2-(S)phenyl-butyrylamino)benzamide
- N-hydroxy-4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzamide
- External IDs
- (S)-HDAC 42
- (S)-HDAC-42
- AR 42
- AR42
- REC 2282
- REC-2282
- REC2282
Pharmacology
- Indication
Not Available
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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
- Not Available
- 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 acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Acylaminobenzoic acid and derivatives
- Alternative Parents
- Phenylacetamides / Phenylpropanes / Anilides / N-arylamides / Benzoyl derivatives / Fatty amides / Secondary carboxylic acid amides / Hydroxamic acids / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Acylaminobenzoic acid or derivatives / Anilide / Aromatic homomonocyclic compound / Benzoyl / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty acyl / Fatty amide / Hydrocarbon derivative show 10 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- E0GG29V0AQ
- CAS number
- 935881-37-1
- InChI Key
- LAMIXXKAWNLXOC-INIZCTEOSA-N
- InChI
- InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1
- IUPAC Name
- N-hydroxy-4-[(2S)-3-methyl-2-phenylbutanamido]benzamide
- SMILES
- CC(C)[C@H](C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6918848
- PubChem Substance
- 347828905
- ChemSpider
- 5294039
- BindingDB
- 50475225
- ChEBI
- 188197
- ChEMBL
- CHEMBL191482
- ZINC
- ZINC000013671721
- PDBe Ligand
- QCP
- Wikipedia
- Histone_deacetylase_inhibitor
- PDB Entries
- 6uo3 / 6uo5 / 6uo7 / 7axo
Clinical Trials
- Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00992 mg/mL ALOGPS logP 2.48 ALOGPS logP 3.17 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 9.2 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.43 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 90.21 m3·mol-1 Chemaxon Polarizability 32.81 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0h3v-3940000000-f18a5ef6737523f374b5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-0679000000-ed6d433b04588a82a76c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0229000000-361798b61b2443fb11a5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01qa-2921000000-a5f5b509fda548edded8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-5952000000-e073727779f69750b074 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-d4b2a4c7c95cb2e61861 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0296-7910000000-faa53ae8dc17a562638c 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]- 197.5279567 predictedDarkChem Lite v0.1.0 [M-H]- 174.5001 predictedDeepCCS 1.0 (2019) [M+H]+ 197.5101567 predictedDarkChem Lite v0.1.0 [M+H]+ 176.8581 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.3269567 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.96071 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:42 / Updated at July 18, 2023 22:57