9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE
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Identification
- Generic Name
- 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE
- DrugBank Accession Number
- DB07553
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 301.3041
Monoisotopic: 301.12896344 - Chemical Formula
- C15H18F3NO2
- 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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHistone deacetylase-like amidohydrolase Not Available Alcaligenes sp. (strain DSM 11172) - 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 anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Anilides
- Alternative Parents
- N-arylamides / Fatty amides / Alpha-haloketones / Secondary carboxylic acid amides / Organopnictogen compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- Alkyl fluoride / Alkyl halide / Alpha-haloketone / Anilide / Aromatic homomonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty acyl / Fatty amide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KRCXZGYVOZSCSF-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)
- IUPAC Name
- 9,9,9-trifluoro-8-oxo-N-phenylnonanamide
- SMILES
- FC(F)(F)C(=O)CCCCCCC(=O)NC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9882812
- PubChem Substance
- 99444024
- ChemSpider
- 8058487
- BindingDB
- 50121062
- ChEMBL
- CHEMBL113537
- ZINC
- ZINC000001553046
- PDBe Ligand
- CF3
- PDB Entries
- 2gh6
Clinical Trials
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 0.00313 mg/mL ALOGPS logP 3.68 ALOGPS logP 4.28 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 14.2 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.17 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 74.78 m3·mol-1 Chemaxon Polarizability 29.09 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 + 0.9932 Blood Brain Barrier + 0.9987 Caco-2 permeable + 0.5247 P-glycoprotein substrate Non-substrate 0.7966 P-glycoprotein inhibitor I Non-inhibitor 0.5906 P-glycoprotein inhibitor II Non-inhibitor 0.6011 Renal organic cation transporter Non-inhibitor 0.832 CYP450 2C9 substrate Non-substrate 0.8499 CYP450 2D6 substrate Non-substrate 0.7628 CYP450 3A4 substrate Non-substrate 0.5195 CYP450 1A2 substrate Inhibitor 0.8269 CYP450 2C9 inhibitor Non-inhibitor 0.5259 CYP450 2D6 inhibitor Non-inhibitor 0.8601 CYP450 2C19 inhibitor Inhibitor 0.6307 CYP450 3A4 inhibitor Non-inhibitor 0.9278 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5953 Ames test Non AMES toxic 0.6189 Carcinogenicity Non-carcinogens 0.8275 Biodegradation Not ready biodegradable 0.8103 Rat acute toxicity 2.6095 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9199 hERG inhibition (predictor II) Non-inhibitor 0.7055
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-8910000000-92118e925926e12462ed Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0439000000-5fe5e0035c892860630c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-0497000000-82b4943e2c0c3afb3232 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9541000000-fc69a1b917420882b4bd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ukc-3593000000-e4436161d1cf57458c04 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001u-9550000000-2371e0cc9209d3fc946c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-02fy-3940000000-e42ff30cade9d8e172cc 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]- 170.26347 predictedDeepCCS 1.0 (2019) [M+H]+ 172.62146 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.7146 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHistone deacetylase-like amidohydrolase
- Kind
- Protein
- Organism
- Alcaligenes sp. (strain DSM 11172)
- Pharmacological action
- Unknown
- General Function
- Hydrolase activity
- Specific Function
- Exhibits significant levels of protein deacetylase activity comparable to those of eukaryotic HDACs in assays both with fluorogenic peptidic substrates and acetate-radiolabeled histones. Accepts pr...
- Gene Name
- hdaH
- Uniprot ID
- Q70I53
- Uniprot Name
- Histone deacetylase-like amidohydrolase
- Molecular Weight
- 39423.38 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