You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid
Accession NumberDB02401  (EXPT02463)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 130.059
Monoisotopic: 130.001456562
Chemical FormulaC3H2N2O4
InChI KeyIBRWUZLLHSXPKL-UHFFFAOYSA-N
InChI
InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
IUPAC Name
4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid
SMILES
OC(=O)C1=NON=C1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassOxadiazoles
Direct parentFurazans
Alternative parentsPolyamines; Enolates; Carboxylic Acids
Substituentscarboxylic acid derivative; enolate; carboxylic acid; polyamine; organonitrogen compound
Classification descriptionThis compound belongs to the furazans. These are compounds containing a furazan moiety, which consists of a five-member ring with 1 oxygen and 2 nitrogen atoms at positions 2, 1, and 5, respectively.
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 + 0.8149
Blood Brain Barrier + 0.7827
Caco-2 permeable - 0.652
P-glycoprotein substrate Non-substrate 0.7572
P-glycoprotein inhibitor I Non-inhibitor 0.9715
P-glycoprotein inhibitor II Non-inhibitor 0.9968
Renal organic cation transporter Non-inhibitor 0.9664
CYP450 2C9 substrate Non-substrate 0.8016
CYP450 2D6 substrate Non-substrate 0.831
CYP450 3A4 substrate Non-substrate 0.7011
CYP450 1A2 substrate Non-inhibitor 0.6002
CYP450 2C9 substrate Non-inhibitor 0.8963
CYP450 2D6 substrate Non-inhibitor 0.9159
CYP450 2C19 substrate Non-inhibitor 0.8472
CYP450 3A4 substrate Non-inhibitor 0.6742
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9681
Ames test Non AMES toxic 0.5359
Carcinogenicity Non-carcinogens 0.8999
Biodegradation Ready biodegradable 0.7571
Rat acute toxicity 2.2869 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.995
hERG inhibition (predictor II) Non-inhibitor 0.9605
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.65e+01 g/lALOGPS
logP0.34ALOGPS
logP0.55ChemAxon
logS-0.45ALOGPS
pKa (strongest acidic)3.4ChemAxon
pKa (strongest basic)-5.7ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area96.45ChemAxon
rotatable bond count1ChemAxon
refractivity25.61ChemAxon
polarizability9.24ChemAxon
number of rings1ChemAxon
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 Compound448650
PubChem Substance46505730
ChemSpider395384
BindingDB23232
HETOXQ
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. L-lactate dehydrogenase

Kind: protein

Organism: Plasmodium falciparum (isolate CDC / Honduras)

Pharmacological action: unknown

Components

Name UniProt ID Details
L-lactate dehydrogenase Q27743 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

2. L-lactate dehydrogenase B chain

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
L-lactate dehydrogenase B chain P07195 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
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18