5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE
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Identification
- Generic Name
- 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE
- DrugBank Accession Number
- DB07586
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 417.4571
Monoisotopic: 417.168856239 - Chemical Formula
- C24H23N3O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHistone deacetylase 8 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
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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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Benzanilides
- Alternative Parents
- Biphenyls and derivatives / p-Toluamides / Benzamides / Benzoyl derivatives / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Hydroxamic acids / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 2 more
- Substituents
- Aromatic homomonocyclic compound / Benzamide / Benzanilide / Benzoic acid or derivatives / Benzoyl / Biphenyl / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxamic acid show 11 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DOPFUKKMSDUVTQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)
- IUPAC Name
- N4'-hydroxy-N3,N3-dimethyl-5-(4-methylbenzamido)-[1,1'-biphenyl]-3,4'-dicarboxamide
- SMILES
- CN(C)C(=O)C1=CC(=CC(NC(=O)C2=CC=C(C)C=C2)=C1)C1=CC=C(C=C1)C(=O)NO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287979
- PubChem Substance
- 99444057
- ChemSpider
- 4450230
- ZINC
- ZINC000016051592
- PDBe Ligand
- CRI
- PDB Entries
- 1vkg
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 0.00215 mg/mL ALOGPS logP 3.03 ALOGPS logP 3.37 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 9.05 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 98.74 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 121.48 m3·mol-1 Chemaxon Polarizability 46.1 Å3 Chemaxon Number of Rings 3 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 + 0.9299 Blood Brain Barrier + 0.7929 Caco-2 permeable + 0.5117 P-glycoprotein substrate Non-substrate 0.6717 P-glycoprotein inhibitor I Non-inhibitor 0.8173 P-glycoprotein inhibitor II Non-inhibitor 0.5667 Renal organic cation transporter Non-inhibitor 0.9498 CYP450 2C9 substrate Non-substrate 0.7835 CYP450 2D6 substrate Non-substrate 0.8168 CYP450 3A4 substrate Substrate 0.5761 CYP450 1A2 substrate Non-inhibitor 0.6894 CYP450 2C9 inhibitor Non-inhibitor 0.653 CYP450 2D6 inhibitor Non-inhibitor 0.8871 CYP450 2C19 inhibitor Non-inhibitor 0.7376 CYP450 3A4 inhibitor Non-inhibitor 0.7468 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8383 Ames test AMES toxic 0.7628 Carcinogenicity Carcinogens 0.7325 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.1384 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9962 hERG inhibition (predictor II) Non-inhibitor 0.7692
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0109200000-659aee5b6692d7f0cc89 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0gi1-0196600000-3fa78553fda70a7b5cf1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0109000000-e2d6ce5e950d31b21730 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4u-4039100000-a22f7aa96fc669612fab Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-6419100000-db2e5fa40ef8d017a2e3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxu-4096000000-eebdcf13d9b631653a0a 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]- 193.69835 predictedDeepCCS 1.0 (2019) [M+H]+ 196.05635 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.24551 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHistone deacetylase 8
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Histone deacetylase that catalyzes the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4) (PubMed:10748112, PubMed:10922473, PubMed:10926844, PubMed:14701748, PubMed:28497810). Histone deacetylation gives a tag for epigenetic repression and plays an important role in transcriptional regulation, cell cycle progression and developmental events (PubMed:10748112, PubMed:10922473, PubMed:10926844, PubMed:14701748). Histone deacetylases act via the formation of large multiprotein complexes (PubMed:10748112, PubMed:10922473, PubMed:10926844, PubMed:14701748). Also involved in the deacetylation of cohesin complex protein SMC3 regulating release of cohesin complexes from chromatin (PubMed:22885700). May play a role in smooth muscle cell contractility (PubMed:15772115). In addition to protein deacetylase activity, also has protein-lysine deacylase activity: acts as a protein decrotonylase by mediating decrotonylation ((2E)-butenoyl) of histones (PubMed:28497810)
- Specific Function
- DNA-binding transcription factor binding
- Gene Name
- HDAC8
- Uniprot ID
- Q9BY41
- Uniprot Name
- Histone deacetylase 8
- Molecular Weight
- 41757.29 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 21:23 / Updated at June 12, 2020 16:52