4-Hydroxy-1,2,5-oxadiazole-3-carboxylic acid
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Identification
- Generic Name
- 4-Hydroxy-1,2,5-oxadiazole-3-carboxylic acid
- DrugBank Accession Number
- DB02401
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 130.059
Monoisotopic: 130.001456562 - Chemical Formula
- C3H2N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UL-lactate dehydrogenase Not Available Plasmodium falciparum (isolate CDC / Honduras) UL-lactate dehydrogenase B chain Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
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- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This 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.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Oxadiazoles
- Direct Parent
- Furazans
- Alternative Parents
- Vinylogous amides / Heteroaromatic compounds / Lactams / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Carboxylic acid / Carboxylic acid derivative / Furazan / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Monocarboxylic acid or derivatives / Organic nitrogen compound show 6 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- monocarboxylic acid, 1,2,5-oxadiazole (CHEBI:44828)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 66313-36-8
- InChI Key
- IBRWUZLLHSXPKL-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
References
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 46.5 mg/mL ALOGPS logP 0.34 ALOGPS logP 0.55 Chemaxon logS -0.45 ALOGPS pKa (Strongest Acidic) 2.35 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 96.45 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 25.61 m3·mol-1 Chemaxon Polarizability 9.25 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.8963 CYP450 2D6 inhibitor Non-inhibitor 0.9159 CYP450 2C19 inhibitor Non-inhibitor 0.8472 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0buc-9200000000-3ba39ed1cc2f94bf9e29 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1900000000-63afad862318747de805 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-9000000000-2f9edd85a4ab4a90cf02 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01p6-9400000000-a8d64e01176ace4712ca Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000l-9000000000-fe92c23b4d299bd4b406 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0r00-9000000000-8364fd7bdd885619c758 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pbc-9000000000-bcc418bf51730c594a30 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 123.21413 predictedDeepCCS 1.0 (2019) [M+H]+ 125.3134 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.7512 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsL-lactate dehydrogenase
- Kind
- Protein
- Organism
- Plasmodium falciparum (isolate CDC / Honduras)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- L-lactate dehydrogenase activity
- Gene Name
- Not Available
- Uniprot ID
- Q27743
- Uniprot Name
- L-lactate dehydrogenase
- Molecular Weight
- 34107.505 Da
References
2. DetailsL-lactate dehydrogenase B chain
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Interconverts simultaneously and stereospecifically pyruvate and lactate with concomitant interconversion of NADH and NAD(+)
- Specific Function
- identical protein binding
- Gene Name
- LDHB
- Uniprot ID
- P07195
- Uniprot Name
- L-lactate dehydrogenase B chain
- Molecular Weight
- 36638.225 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16