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Identification
NameIDD552
Accession NumberDB02834  (EXPT01836)
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: 414.331
Monoisotopic: 414.029740328
Chemical FormulaC17H10F4N2O4S
InChI KeyInChIKey=ZCAGEXZTORJQDZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)
IUPAC Name
2-(5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid
SMILES
OC(=O)COC1=CC(F)=CC=C1C(=O)NCC1=NC2=C(S1)C(F)=CC(F)=C2F
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
  • 4-halobenzoic acid or derivatives
  • Salicylamide
  • 1,3-benzothiazole
  • Benzoic acid or derivatives
  • Benzamide
  • Phenol ether
  • Benzoyl
  • Halobenzene
  • Fluorobenzene
  • Alkyl aryl ether
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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+0.6339
Blood Brain Barrier-0.548
Caco-2 permeable-0.6504
P-glycoprotein substrateSubstrate0.6046
P-glycoprotein inhibitor INon-inhibitor0.9295
P-glycoprotein inhibitor IINon-inhibitor0.9808
Renal organic cation transporterNon-inhibitor0.8071
CYP450 2C9 substrateNon-substrate0.8751
CYP450 2D6 substrateNon-substrate0.803
CYP450 3A4 substrateNon-substrate0.6119
CYP450 1A2 substrateInhibitor0.6405
CYP450 2C9 inhibitorInhibitor0.6429
CYP450 2D6 inhibitorNon-inhibitor0.722
CYP450 2C19 inhibitorNon-inhibitor0.6213
CYP450 3A4 inhibitorNon-inhibitor0.5739
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8214
Ames testNon AMES toxic0.6898
CarcinogenicityNon-carcinogens0.7981
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3207 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9962
hERG inhibition (predictor II)Non-inhibitor0.5495
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 Solubility0.00367 mg/mLALOGPS
logP3.06ALOGPS
logP2.88ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)0.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.52 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity88.46 m3·mol-1ChemAxon
Polarizability35.14 Å3ChemAxon
Number of Rings3ChemAxon
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 Entries
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. 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