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Identification
Name4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid
Accession NumberDB02401  (EXPT02463)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as furazans. These are compounds containing a furazan moiety, which consists of a five-membered aromatic ring with 1 oxygen and 2 nitrogen atoms at positions 2, 1, and 5, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassOxadiazoles
Direct ParentFurazans
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Vinylogous acid
  • Furazan
  • Oxacycle
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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+0.8149
Blood Brain Barrier+0.7827
Caco-2 permeable-0.652
P-glycoprotein substrateNon-substrate0.7572
P-glycoprotein inhibitor INon-inhibitor0.9715
P-glycoprotein inhibitor IINon-inhibitor0.9968
Renal organic cation transporterNon-inhibitor0.9664
CYP450 2C9 substrateNon-substrate0.8016
CYP450 2D6 substrateNon-substrate0.831
CYP450 3A4 substrateNon-substrate0.7011
CYP450 1A2 substrateNon-inhibitor0.6002
CYP450 2C9 substrateNon-inhibitor0.8963
CYP450 2D6 substrateNon-inhibitor0.9159
CYP450 2C19 substrateNon-inhibitor0.8472
CYP450 3A4 substrateNon-inhibitor0.6742
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9681
Ames testNon AMES toxic0.5359
CarcinogenicityNon-carcinogens0.8999
BiodegradationReady biodegradable0.7571
Rat acute toxicity2.2869 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.995
hERG inhibition (predictor II)Non-inhibitor0.9605
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility46.5 mg/mLALOGPS
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 Area96.45 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.61 m3·mol-1ChemAxon
Polarizability9.24 Å3ChemAxon
Number of Rings1ChemAxon
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 ReferenceNot Available
External Links
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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18