2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid
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Identification
- Generic Name
- 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid
- DrugBank Accession Number
- DB02072
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 287.312
Monoisotopic: 286.992213783 - Chemical Formula
- C10H9NO5S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein phosphatase non-receptor type 1 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
- 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Thiophene carboxylic acids / N-arylamides / Thiopyrans / Dicarboxylic acids and derivatives / Vinylogous amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds show 3 more
- Substituents
- Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Dialkylthioether / Dicarboxylic acid or derivatives / Heteroaromatic compound / Hydrocarbon derivative / N-arylamide show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZPDVRWNOCOREGF-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
- IUPAC Name
- 2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid
- SMILES
- OC(=O)C(=O)NC1=C(C(O)=O)C2=C(CSCC2)S1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1521
- PubChem Substance
- 46505435
- ChemSpider
- 1467
- BindingDB
- 50118787
- ChEMBL
- CHEMBL139423
- ZINC
- ZINC000003591081
- PDBe Ligand
- COL
- PDB Entries
- 1gfy
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 0.053 mg/mL ALOGPS logP 0.68 ALOGPS logP 2.36 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 1.98 Chemaxon pKa (Strongest Basic) -7.4 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 103.7 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 67.03 m3·mol-1 Chemaxon Polarizability 26.65 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9305 Blood Brain Barrier - 0.7175 Caco-2 permeable - 0.6847 P-glycoprotein substrate Non-substrate 0.5398 P-glycoprotein inhibitor I Non-inhibitor 0.9176 P-glycoprotein inhibitor II Non-inhibitor 0.9357 Renal organic cation transporter Non-inhibitor 0.9407 CYP450 2C9 substrate Non-substrate 0.7429 CYP450 2D6 substrate Non-substrate 0.8216 CYP450 3A4 substrate Non-substrate 0.6185 CYP450 1A2 substrate Non-inhibitor 0.5994 CYP450 2C9 inhibitor Non-inhibitor 0.6782 CYP450 2D6 inhibitor Non-inhibitor 0.9252 CYP450 2C19 inhibitor Non-inhibitor 0.6352 CYP450 3A4 inhibitor Non-inhibitor 0.9672 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8585 Ames test Non AMES toxic 0.7044 Carcinogenicity Non-carcinogens 0.9503 Biodegradation Ready biodegradable 0.5136 Rat acute toxicity 2.3252 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9841 hERG inhibition (predictor II) Non-inhibitor 0.7152
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014l-0490000000-656fef4d730d2667930d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-0090000000-289b5eede51ce84c0866 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1390000000-a24a4d3bc70a92ec8ba4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000e-1960000000-896c95fcc6388db7e647 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-68be8c1a026653f2d595 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000b-1930000000-3c184272fd17dbc0027c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002e-0900000000-e4858e13e160fa2748c2 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]- 158.46992 predictedDeepCCS 1.0 (2019) [M+H]+ 160.82793 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.92108 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EI...
- Gene Name
- PTPN1
- Uniprot ID
- P18031
- Uniprot Name
- Tyrosine-protein phosphatase non-receptor type 1
- Molecular Weight
- 49966.44 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52