Identification
- Generic Name
- 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID
- DrugBank Accession Number
- DB07298
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID (DB07298)
- Weight
- Average: 253.231
Monoisotopic: 253.004493029 - Chemical Formula
- C10H7NO5S
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thienopyridines
- Sub Class
- Not Available
- Direct Parent
- Thienopyridines
- Alternative Parents
- Thiophene carboxylic acids / Alkyl aryl ethers / Pyridines and derivatives / Dicarboxylic acids and derivatives / Heteroaromatic compounds / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Ether / Heteroaromatic compound / Hydrocarbon derivative show 11 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
- JGZSWLHKOMFYHS-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
- IUPAC Name
- 3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid
- SMILES
- OC(=O)COC1=C(SC2=NC=CC=C12)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 2azr
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 0.182 mg/mL ALOGPS logP 0.76 ALOGPS logP 1.11 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 3.36 Chemaxon pKa (Strongest Basic) 0.89 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 96.72 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 56.78 m3·mol-1 Chemaxon Polarizability 22.76 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 + 0.651 Blood Brain Barrier + 0.578 Caco-2 permeable - 0.6965 P-glycoprotein substrate Non-substrate 0.6634 P-glycoprotein inhibitor I Non-inhibitor 0.951 P-glycoprotein inhibitor II Non-inhibitor 0.981 Renal organic cation transporter Non-inhibitor 0.8846 CYP450 2C9 substrate Non-substrate 0.8544 CYP450 2D6 substrate Non-substrate 0.8241 CYP450 3A4 substrate Non-substrate 0.6675 CYP450 1A2 substrate Inhibitor 0.6097 CYP450 2C9 inhibitor Non-inhibitor 0.8137 CYP450 2D6 inhibitor Non-inhibitor 0.8213 CYP450 2C19 inhibitor Non-inhibitor 0.7716 CYP450 3A4 inhibitor Non-inhibitor 0.9063 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8707 Ames test Non AMES toxic 0.6945 Carcinogenicity Non-carcinogens 0.9424 Biodegradation Ready biodegradable 0.6223 Rat acute toxicity 2.1982 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9914 hERG inhibition (predictor II) Non-inhibitor 0.9385
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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
- 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 September 15, 2010 21:20 / Updated at June 12, 2020 16:52