1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
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Identification
- Generic Name
- 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
- DrugBank Accession Number
- DB07380
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 259.2244
Monoisotopic: 259.082013248 - Chemical Formula
- C12H12F3NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsinogen B 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
- 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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenethylamines
- Direct Parent
- Amphetamines and derivatives
- Alternative Parents
- Alpha-haloketones / Acetamides / Secondary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- Acetamide / Alkyl fluoride / Alkyl halide / Alpha-haloketone / Amphetamine or derivatives / Aromatic homomonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JTIIYPHJIDENCW-JTQLQIEISA-N
- InChI
- InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1
- IUPAC Name
- N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
- SMILES
- [H][C@@](CC1=CC=CC=C1)(NC(C)=O)C(=O)C(F)(F)F
References
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 0.027 mg/mL ALOGPS logP 1.94 ALOGPS logP 2.36 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 12.01 Chemaxon pKa (Strongest Basic) -1.9 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 5 Chemaxon Refractivity 59.12 m3·mol-1 Chemaxon Polarizability 22.46 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 + 1.0 Blood Brain Barrier + 0.9973 Caco-2 permeable + 0.641 P-glycoprotein substrate Non-substrate 0.7781 P-glycoprotein inhibitor I Non-inhibitor 0.7561 P-glycoprotein inhibitor II Non-inhibitor 0.7311 Renal organic cation transporter Non-inhibitor 0.892 CYP450 2C9 substrate Non-substrate 0.7868 CYP450 2D6 substrate Non-substrate 0.7211 CYP450 3A4 substrate Non-substrate 0.5729 CYP450 1A2 substrate Inhibitor 0.5463 CYP450 2C9 inhibitor Non-inhibitor 0.7126 CYP450 2D6 inhibitor Non-inhibitor 0.8983 CYP450 2C19 inhibitor Inhibitor 0.5398 CYP450 3A4 inhibitor Non-inhibitor 0.9099 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5836 Ames test Non AMES toxic 0.869 Carcinogenicity Non-carcinogens 0.7307 Biodegradation Not ready biodegradable 0.8644 Rat acute toxicity 2.4152 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9805 hERG inhibition (predictor II) Non-inhibitor 0.8457
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ox-9400000000-b13b938a207c800624d4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-e7fd0174ac108c74e8f4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9440000000-02037fa82c221e8f2a1f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0303-2390000000-6b3124d4f270527dc0f7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9100000000-91b08d4077d444056bed Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-5910000000-402e2f7be18907346f02 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-2c1c23a7a4ca534c300a 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]- 152.34901 predictedDeepCCS 1.0 (2019) [M+H]+ 154.71782 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.47182 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChymotrypsinogen B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- CTRB1
- Uniprot ID
- P17538
- Uniprot Name
- Chymotrypsinogen B
- Molecular Weight
- 27869.74 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 21:21 / Updated at June 12, 2020 16:52