2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid
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Identification
- Generic Name
- 2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid
- DrugBank Accession Number
- DB03670
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 270.262
Monoisotopic: 270.03104213 - Chemical Formula
- C10H10N2O5S
- 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
- Thienopyridines / Thiophene carboxylic acids / N-arylamides / Aralkylamines / Dicarboxylic acids and derivatives / Vinylogous amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids / Azacyclic compounds show 6 more
- Substituents
- Alpha-amino acid or derivatives / Amine / Amino acid / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid / Dicarboxylic acid or derivatives show 18 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
- ZIBMATWHOAGNTR-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
- IUPAC Name
- 2-(carboxyformamido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
- SMILES
- OC(=O)C(=O)NC1=C(C(O)=O)C2=C(CNCC2)S1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444766
- PubChem Substance
- 46504628
- ChemSpider
- 392596
- BindingDB
- 50118792
- ChEMBL
- CHEMBL139393
- ZINC
- ZINC000001551920
- PDBe Ligand
- OTA
- PDB Entries
- 1c88 / 5k9w / 5ka1 / 5ka3 / 5ka7 / 5ka9 / 5kab / 5kad / 7mm1 / 7mn7 … show 5 more
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 0.128 mg/mL ALOGPS logP -1.4 ALOGPS logP -1.5 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 1.67 Chemaxon pKa (Strongest Basic) 8.54 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.73 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 62.58 m3·mol-1 Chemaxon Polarizability 24.97 Å3 Chemaxon Number of Rings 2 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 - 0.891 Blood Brain Barrier - 0.7208 Caco-2 permeable - 0.7163 P-glycoprotein substrate Substrate 0.692 P-glycoprotein inhibitor I Non-inhibitor 0.9323 P-glycoprotein inhibitor II Non-inhibitor 0.9795 Renal organic cation transporter Non-inhibitor 0.9291 CYP450 2C9 substrate Non-substrate 0.8054 CYP450 2D6 substrate Non-substrate 0.809 CYP450 3A4 substrate Non-substrate 0.6371 CYP450 1A2 substrate Non-inhibitor 0.569 CYP450 2C9 inhibitor Non-inhibitor 0.7003 CYP450 2D6 inhibitor Non-inhibitor 0.9192 CYP450 2C19 inhibitor Non-inhibitor 0.7395 CYP450 3A4 inhibitor Non-inhibitor 0.9774 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8917 Ames test Non AMES toxic 0.6938 Carcinogenicity Non-carcinogens 0.9385 Biodegradation Ready biodegradable 0.5 Rat acute toxicity 2.3235 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9851 hERG inhibition (predictor II) Non-inhibitor 0.6353
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-0930000000-a6badbc25871457c4d3c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-0980000000-53391c1d6f2d036b178a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00mo-8690000000-500a4290f98dbd0d0ef8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2490000000-855a00e107b07ec884ca Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufr-0900000000-115c5ef8917798b3f9cb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-1910000000-20f773f4e5f216100ece Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-0900000000-7d3ba1005f53c4c5c45c 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]- 156.6331 predictedDeepCCS 1.0 (2019) [M+H]+ 158.99109 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.08424 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52