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Identification
NameO-Trifluoromethylphenyl Anthranilic Acid
Accession NumberDB02179  (EXPT02421)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 281.2299
Monoisotopic: 281.066363184
Chemical FormulaC14H10F3NO2
InChI KeyONKHJNFXJDEMNQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)
IUPAC Name
2-{[2-(trifluoromethyl)phenyl]amino}benzoic acid
SMILES
OC(=O)C1=CC=CC=C1NC1=C(C=CC=C1)C(F)(F)F
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzoic Acid and Derivatives
Direct parentAminobenzoic Acid Derivatives
Alternative parentsBenzoic Acids; Benzoyl Derivatives; Secondary Amines; Polyamines; Carboxylic Acids; Enolates; Organofluorides; Alkyl Fluorides
Substituentsbenzoyl; secondary amine; enolate; carboxylic acid derivative; polyamine; carboxylic acid; organofluoride; organohalogen; amine; organonitrogen compound; alkyl halide; alkyl fluoride
Classification descriptionThis compound belongs to the aminobenzoic acid derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.967
Blood Brain Barrier + 0.9058
Caco-2 permeable + 0.7199
P-glycoprotein substrate Non-substrate 0.8528
P-glycoprotein inhibitor I Non-inhibitor 0.8164
P-glycoprotein inhibitor II Non-inhibitor 0.8312
Renal organic cation transporter Non-inhibitor 0.9229
CYP450 2C9 substrate Non-substrate 0.7437
CYP450 2D6 substrate Non-substrate 0.9116
CYP450 3A4 substrate Non-substrate 0.7369
CYP450 1A2 substrate Inhibitor 0.9132
CYP450 2C9 substrate Inhibitor 0.8948
CYP450 2D6 substrate Non-inhibitor 0.925
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Non-inhibitor 0.8309
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7598
Ames test Non AMES toxic 0.9372
Carcinogenicity Non-carcinogens 0.5892
Biodegradation Not ready biodegradable 0.9869
Rat acute toxicity 3.0218 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.986
hERG inhibition (predictor II) Non-inhibitor 0.7953
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.16e-02 g/lALOGPS
logP5ALOGPS
logP5.25ChemAxon
logS-4.4ALOGPS
pKa (strongest acidic)3.84ChemAxon
pKa (strongest basic)-3.6ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area49.33ChemAxon
rotatable bond count4ChemAxon
refractivity67.77ChemAxon
polarizability24.51ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveNoChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound445155
PubChem Substance46505673
ChemSpider392876
HETOFL
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Carriers

1. Transthyretin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Transthyretin P02766 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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. Pubmed
  3. 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17