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Identification
NameFidarestat(Stereoisomer)
Accession NumberDB02101  (EXPT01435, EXPT01436)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 279.2239
Monoisotopic: 279.065534028
Chemical FormulaC12H10FN3O4
InChI KeyInChIKey=WAAPEIZFCHNLKK-PELKAZGASA-N
InChI
InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m1/s1
IUPAC Name
(2R,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2-carboxamide
SMILES
NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzolidines
SubclassImidazolidines
Direct parentHydantoins
Alternative parentsBenzopyrans; Ureides; Fluorobenzenes; Alkyl Aryl Ethers; Aryl Fluorides; N-unsubstituted Carboxylic Acid Imides; Primary Carboxylic Acid Amides; Secondary Carboxylic Acid Amides; Enolates; Carboxylic Acids; Polyamines; Organofluorides
Substituentsalkyl aryl ether; fluorobenzene; ureide; benzene; aryl halide; aryl fluoride; carboxylic acid imide, n-unsubstituted; primary carboxylic acid amide; carboxamide group; secondary carboxylic acid amide; polyamine; carboxylic acid derivative; enolate; ether; carboxylic acid; organofluoride; organohalogen; amine; organonitrogen compound
Classification descriptionThis compound belongs to the hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
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 Not Available Not Available
Blood Brain Barrier Not Available Not Available
Caco-2 permeable Not Available Not Available
P-glycoprotein substrate Not Available Not Available
P-glycoprotein inhibitor I Not Available Not Available
P-glycoprotein inhibitor II Not Available Not Available
Renal organic cation transporter Not Available Not Available
CYP450 2C9 substrate Not Available Not Available
CYP450 2D6 substrate Not Available Not Available
CYP450 3A4 substrate Not Available Not Available
CYP450 1A2 substrate Not Available Not Available
CYP450 2C9 substrate Not Available Not Available
CYP450 2D6 substrate Not Available Not Available
CYP450 2C19 substrate Not Available Not Available
CYP450 3A4 substrate Not Available Not Available
CYP450 inhibitory promiscuity Not Available Not Available
Ames test Not Available Not Available
Carcinogenicity Not Available Not Available
Biodegradation Not Available Not Available
Rat acute toxicity Not Available Not applicable
hERG inhibition (predictor I) Not Available Not Available
hERG inhibition (predictor II) Not Available Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.66e+00 g/lALOGPS
logP0.08ALOGPS
logP-0.68ChemAxon
logS-2ALOGPS
pKa (strongest acidic)9.15ChemAxon
pKa (strongest basic)-4.9ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area110.52ChemAxon
rotatable bond count1ChemAxon
refractivity62.6ChemAxon
polarizability24.11ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound449156
PubChem Substance46506217
ChemSpider3232
HETFIS
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Aldose reductase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Aldose reductase P15121 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

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