NAV

9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE

Identification

Generic Name
9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE
DrugBank Accession Number
DB07553
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 301.3041
Monoisotopic: 301.12896344
Chemical Formula
C15H18F3NO2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHistone deacetylase-like amidohydrolaseNot AvailableAlcaligenes 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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
9882812
PubChem Substance
99444024
ChemSpider
8058487
BindingDB
50121062
ChEMBL
CHEMBL113537
ZINC
ZINC000001553046
PDBe Ligand
CF3
PDB Entries
2gh6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00313 mg/mLALOGPS
logP3.68ALOGPS
logP4.28Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)14.2Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.17 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity74.78 m3·mol-1Chemaxon
Polarizability29.09 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9932
Blood Brain Barrier+0.9987
Caco-2 permeable+0.5247
P-glycoprotein substrateNon-substrate0.7966
P-glycoprotein inhibitor INon-inhibitor0.5906
P-glycoprotein inhibitor IINon-inhibitor0.6011
Renal organic cation transporterNon-inhibitor0.832
CYP450 2C9 substrateNon-substrate0.8499
CYP450 2D6 substrateNon-substrate0.7628
CYP450 3A4 substrateNon-substrate0.5195
CYP450 1A2 substrateInhibitor0.8269
CYP450 2C9 inhibitorNon-inhibitor0.5259
CYP450 2D6 inhibitorNon-inhibitor0.8601
CYP450 2C19 inhibitorInhibitor0.6307
CYP450 3A4 inhibitorNon-inhibitor0.9278
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5953
Ames testNon AMES toxic0.6189
CarcinogenicityNon-carcinogens0.8275
BiodegradationNot ready biodegradable0.8103
Rat acute toxicity2.6095 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9199
hERG inhibition (predictor II)Non-inhibitor0.7055
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-8910000000-92118e925926e12462ed
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0439000000-5fe5e0035c892860630c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-0497000000-82b4943e2c0c3afb3232
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9541000000-fc69a1b917420882b4bd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ukc-3593000000-e4436161d1cf57458c04
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001u-9550000000-2371e0cc9209d3fc946c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02fy-3940000000-e42ff30cade9d8e172cc
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-170.26347
predicted
DeepCCS 1.0 (2019)
[M+H]+172.62146
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.7146
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Histone 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
  1. 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