4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
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Identification
- Generic Name
- 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
- DrugBank Accession Number
- DB02565
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 307.388
Monoisotopic: 307.189591681 - Chemical Formula
- C16H25N3O3
- Synonyms
- 4-dimethylamino-N-(6-hydroxycarbamoylhexyl)benzamide
- histone deacetylase inhibitor III
- N-hydroxy-7-(4-dimethylaminobenzoyl)aminoheptanamide
- External IDs
- D237
- M-344
- M344
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
- 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Aminobenzamides
- Alternative Parents
- Benzamides / Dialkylarylamines / Benzoyl derivatives / Aniline and substituted anilines / Secondary carboxylic acid amides / Amino acids and derivatives / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Amine / Amino acid or derivatives / Aminobenzamide / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative / Dialkylarylamine
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- J8W4VF5ZEJ
- CAS number
- 251456-60-7
- InChI Key
- MXWDSZWTBOCWBK-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)
- IUPAC Name
- 7-{[4-(dimethylamino)phenyl]formamido}-N-hydroxyheptanamide
- SMILES
- CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3994
- PubChem Substance
- 46507995
- ChemSpider
- 3856
- BindingDB
- 50082665
- ChEBI
- 125562
- ChEMBL
- CHEMBL140000
- ZINC
- ZINC000012502280
- PDBe Ligand
- B3N
- PDB Entries
- 1t67 / 3mz3 / 3mz4 / 3mz6 / 3mz7 / 3q9b / 4bz7 / 4qa1 / 4qa4 / 4rsy … show 7 more
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 0.171 mg/mL ALOGPS logP 1.64 ALOGPS logP 1.68 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 8.91 Chemaxon pKa (Strongest Basic) 3.49 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 81.67 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 87.39 m3·mol-1 Chemaxon Polarizability 35.44 Å3 Chemaxon Number of Rings 1 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 + 0.9887 Blood Brain Barrier + 0.876 Caco-2 permeable - 0.7202 P-glycoprotein substrate Substrate 0.5952 P-glycoprotein inhibitor I Non-inhibitor 0.7581 P-glycoprotein inhibitor II Non-inhibitor 0.6083 Renal organic cation transporter Non-inhibitor 0.8522 CYP450 2C9 substrate Non-substrate 0.8629 CYP450 2D6 substrate Non-substrate 0.79 CYP450 3A4 substrate Substrate 0.5275 CYP450 1A2 substrate Non-inhibitor 0.8664 CYP450 2C9 inhibitor Non-inhibitor 0.8232 CYP450 2D6 inhibitor Non-inhibitor 0.8816 CYP450 2C19 inhibitor Non-inhibitor 0.8192 CYP450 3A4 inhibitor Non-inhibitor 0.911 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9859 Ames test AMES toxic 0.551 Carcinogenicity Non-carcinogens 0.5336 Biodegradation Not ready biodegradable 0.8537 Rat acute toxicity 2.2792 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9566 hERG inhibition (predictor II) Non-inhibitor 0.5649
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-1920000000-863cb22faf05c6ef76ff Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0923000000-398e264edead08d55f67 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-0295000000-53e15370407909ff9fbb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00bc-4890000000-3c964128c06984c624a5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-287e45fb9ac428757782 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2900000000-467de8254004d2f91f68 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9380000000-d0e744906549ea020fee 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]- 203.2075657 predictedDarkChem Lite v0.1.0 [M-H]- 174.11989 predictedDeepCCS 1.0 (2019) [M+H]+ 205.2808657 predictedDarkChem Lite v0.1.0 [M+H]+ 176.47789 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.0846657 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.57103 predictedDeepCCS 1.0 (2019)
Targets
![](https://go.drugbank.com/assets/locked/DrugTargets2-682eb846d210ae4bf33ca03febccfb57bb1c61318e699b729e5df4dfab2c5b67.png)
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1. DetailsHistone deacetylase 8
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription factor binding
- Specific Function
- Responsible for the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4). Histone deacetylation gives a tag for epigenetic repression and plays an impo...
- Gene Name
- HDAC8
- Uniprot ID
- Q9BY41
- Uniprot Name
- Histone deacetylase 8
- Molecular Weight
- 41757.29 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at August 01, 2020 13:43