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Identification
Name1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
Accession NumberDB07380
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 259.2244
Monoisotopic: 259.082013248
Chemical FormulaC12H12F3NO2
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Acetamide
  • Alpha-aminoketone
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9973
Caco-2 permeable+0.641
P-glycoprotein substrateNon-substrate0.7781
P-glycoprotein inhibitor INon-inhibitor0.7561
P-glycoprotein inhibitor IINon-inhibitor0.7311
Renal organic cation transporterNon-inhibitor0.892
CYP450 2C9 substrateNon-substrate0.7868
CYP450 2D6 substrateNon-substrate0.7211
CYP450 3A4 substrateNon-substrate0.5729
CYP450 1A2 substrateInhibitor0.5463
CYP450 2C9 inhibitorNon-inhibitor0.7126
CYP450 2D6 inhibitorNon-inhibitor0.8983
CYP450 2C19 inhibitorInhibitor0.5398
CYP450 3A4 inhibitorNon-inhibitor0.9099
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5836
Ames testNon AMES toxic0.869
CarcinogenicityNon-carcinogens0.7307
BiodegradationNot ready biodegradable0.8644
Rat acute toxicity2.4152 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9805
hERG inhibition (predictor II)Non-inhibitor0.8457
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.027 mg/mLALOGPS
logP1.94ALOGPS
logP2.36ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)11.1ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.12 m3·mol-1ChemAxon
Polarizability22.47 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Serine-type endopeptidase activity
Specific Function:
Not Available
Gene Name:
CTRB1
Uniprot ID:
P17538
Molecular Weight:
27869.74 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. [PubMed:10592235 ]
Comments
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Drug created on September 15, 2010 15:21 / Updated on September 16, 2013 18:06