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Identification
NameIDD594
Accession NumberDB08084
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: 416.237
Monoisotopic: 414.968933002
Chemical FormulaC16H12BrF2NO3S
InChI KeyInChIKey=JCZUIWYXULSXSW-UHFFFAOYSA-N
InChI
InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
IUPAC Name
2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid
SMILES
OC(=O)COC1=CC(F)=CC=C1C(=S)NCC1=CC=C(Br)C=C1F
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentPhenoxyacetic acid derivatives
Alternative Parents
Substituents
  • Phenoxyacetate
  • Phenylmethylamine
  • Phenol ether
  • Benzylamine
  • Halobenzene
  • Fluorobenzene
  • Bromobenzene
  • Alkyl aryl ether
  • Aryl halide
  • Aryl fluoride
  • Aryl bromide
  • Thioamide
  • Thiocarboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organobromide
  • Organohalogen compound
  • Carbonyl group
  • 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+0.939
Blood Brain Barrier+0.5268
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.6949
P-glycoprotein inhibitor IInhibitor0.6928
P-glycoprotein inhibitor IINon-inhibitor0.7326
Renal organic cation transporterNon-inhibitor0.8064
CYP450 2C9 substrateNon-substrate0.8077
CYP450 2D6 substrateNon-substrate0.7696
CYP450 3A4 substrateNon-substrate0.7145
CYP450 1A2 substrateInhibitor0.6263
CYP450 2C9 inhibitorInhibitor0.5886
CYP450 2D6 inhibitorNon-inhibitor0.7773
CYP450 2C19 inhibitorInhibitor0.5432
CYP450 3A4 inhibitorNon-inhibitor0.5361
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.774
Ames testNon AMES toxic0.739
CarcinogenicityNon-carcinogens0.8153
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5732 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.979
hERG inhibition (predictor II)Inhibitor0.601
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 Solubility0.00068 mg/mLALOGPS
logP3.96ALOGPS
logP4.04ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.56 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.24 m3·mol-1ChemAxon
Polarizability34.98 Å3ChemAxon
Number of Rings2ChemAxon
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:
Glyceraldehyde oxidoreductase activity
Specific Function:
Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
Gene Name:
AKR1B1
Uniprot ID:
P15121
Molecular Weight:
35853.125 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 ]
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Drug created on September 15, 2010 15:28 / Updated on September 16, 2013 18:08