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Not Available
Identification
NameN-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid
Accession NumberDB02698  (EXPT00744)
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: 415.3189
Monoisotopic: 415.066757114
Chemical FormulaC21H12F3NO5
InChI KeyNQOOJFXBGLOGTC-UHFFFAOYSA-N
InChI
InChI=1S/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)
IUPAC Name
10-[3-(trifluoromethyl)phenyl]-10H-phenoxazine-4,6-dicarboxylic acid
SMILES
OC(=O)C1=CC=CC2=C1OC1=C(C=CC=C1C(O)=O)N2C1=CC(=CC=C1)C(F)(F)F
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9694
Blood Brain Barrier+0.8192
Caco-2 permeable-0.5254
P-glycoprotein substrateNon-substrate0.6642
P-glycoprotein inhibitor INon-inhibitor0.8939
P-glycoprotein inhibitor IINon-inhibitor0.611
Renal organic cation transporterNon-inhibitor0.9464
CYP450 2C9 substrateNon-substrate0.8535
CYP450 2D6 substrateNon-substrate0.8279
CYP450 3A4 substrateNon-substrate0.6655
CYP450 1A2 substrateNon-inhibitor0.5525
CYP450 2C9 inhibitorNon-inhibitor0.6989
CYP450 2D6 inhibitorNon-inhibitor0.9043
CYP450 2C19 inhibitorNon-inhibitor0.6298
CYP450 3A4 inhibitorNon-inhibitor0.9114
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8457
Ames testNon AMES toxic0.7037
CarcinogenicityNon-carcinogens0.7759
BiodegradationNot ready biodegradable0.996
Rat acute toxicity2.5479 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9879
hERG inhibition (predictor II)Non-inhibitor0.7873
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 Solubility0.00817 mg/mLALOGPS
logP4.04ALOGPS
logP5.01ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)-9.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.07 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity99.89 m3·mol-1ChemAxon
Polarizability37.3 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassTertiary amines
Direct ParentTriarylamines
Alternative Parents
Substituents
  • Tertiary aromatic amine
  • N-substituted phenoxazine
  • Phenoxazine
  • Diaryl ether
  • Substituted aniline
  • Benzoyl
  • Aniline
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Carriers

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Identical protein binding
Specific Function:
Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
Gene Name:
TTR
Uniprot ID:
P02766
Molecular Weight:
15886.88 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23