4-oxo-4,5-dihydro-1,2,5-thiadiazole-3-carboxylic acid
Star0
Identification
- Generic Name
- 4-oxo-4,5-dihydro-1,2,5-thiadiazole-3-carboxylic acid
- DrugBank Accession Number
- DB03162
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 146.125
Monoisotopic: 145.97861263 - Chemical Formula
- C3H2N2O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UL-lactate dehydrogenase Not Available Plasmodium falciparum (isolate CDC / Honduras) - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as thiadiazoles. These are cyclic organic compounds containing a thiadiazole ring, which is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Thiadiazoles
- Direct Parent
- Thiadiazoles
- 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 / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide show 6 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- thiadiazolecarboxylic acid (CHEBI:42691)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 45654-48-6
- InChI Key
- FVZITYNLUYJDOE-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
- IUPAC Name
- 4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid
- SMILES
- OC(=O)C1=NSN=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448652
- PubChem Substance
- 46505443
- ChemSpider
- 395386
- BindingDB
- 23251
- ChEMBL
- CHEMBL1232973
- ZINC
- ZINC000006523896
- PDBe Ligand
- GBD
- PDB Entries
- 1t26
Clinical Trials
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 5.27 mg/mL ALOGPS logP -0.26 ALOGPS logP 1.34 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.32 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.31 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 30.01 m3·mol-1 Chemaxon Polarizability 11.43 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 + 0.9739 Blood Brain Barrier + 0.8414 Caco-2 permeable - 0.6133 P-glycoprotein substrate Non-substrate 0.7213 P-glycoprotein inhibitor I Non-inhibitor 0.971 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9514 CYP450 2C9 substrate Non-substrate 0.7332 CYP450 2D6 substrate Non-substrate 0.8199 CYP450 3A4 substrate Non-substrate 0.7768 CYP450 1A2 substrate Non-inhibitor 0.6641 CYP450 2C9 inhibitor Non-inhibitor 0.8252 CYP450 2D6 inhibitor Non-inhibitor 0.8925 CYP450 2C19 inhibitor Non-inhibitor 0.7779 CYP450 3A4 inhibitor Non-inhibitor 0.8755 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9616 Ames test Non AMES toxic 0.6828 Carcinogenicity Non-carcinogens 0.8885 Biodegradation Not ready biodegradable 0.6446 Rat acute toxicity 2.3426 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9926 hERG inhibition (predictor II) Non-inhibitor 0.9559
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 123.93202 predictedDeepCCS 1.0 (2019) [M+H]+ 126.05829 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.47473 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsL-lactate dehydrogenase
- Kind
- Protein
- Organism
- Plasmodium falciparum (isolate CDC / Honduras)
- Pharmacological action
- Unknown
- General Function
- L-lactate dehydrogenase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q27743
- Uniprot Name
- L-lactate dehydrogenase
- Molecular Weight
- 34107.505 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52