2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid

Identification

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Name
2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid
Accession Number
DB03102  (EXPT02439)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 271.247
Monoisotopic: 271.015057715
Chemical Formula
C10H9NO6S
InChI Key
SNNOZMNTPOIDSI-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO6S/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]pyran-3-carboxylic acid
SMILES
OC(=O)C(=O)NC1=C(C(O)=O)C2=C(COCC2)S1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein phosphatase non-receptor type 1Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
444765
PubChem Substance
46509006
ChemSpider
392595
BindingDB
50118744
ChEMBL
CHEMBL138806
HET
OPA
PDB Entries
1c86 / 1c87

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.184 mg/mLALOGPS
logP0.22ALOGPS
logP1.47ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)1.84ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.93 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.9 m3·mol-1ChemAxon
Polarizability24.55 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9623
Blood Brain Barrier-0.6939
Caco-2 permeable-0.6769
P-glycoprotein substrateNon-substrate0.5675
P-glycoprotein inhibitor INon-inhibitor0.9018
P-glycoprotein inhibitor IINon-inhibitor0.9743
Renal organic cation transporterNon-inhibitor0.9441
CYP450 2C9 substrateNon-substrate0.7707
CYP450 2D6 substrateNon-substrate0.8213
CYP450 3A4 substrateNon-substrate0.5947
CYP450 1A2 substrateNon-inhibitor0.6712
CYP450 2C9 inhibitorNon-inhibitor0.6453
CYP450 2D6 inhibitorNon-inhibitor0.9289
CYP450 2C19 inhibitorNon-inhibitor0.5897
CYP450 3A4 inhibitorNon-inhibitor0.9784
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8556
Ames testNon AMES toxic0.681
CarcinogenicityNon-carcinogens0.949
BiodegradationReady biodegradable0.6619
Rat acute toxicity2.3041 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9805
hERG inhibition (predictor II)Non-inhibitor0.7143
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Thienopyrans / Thiophene carboxylic acids / N-arylamides / Pyrans / Dicarboxylic acids and derivatives / Vinylogous amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Oxacyclic compounds / Dialkyl ethers
show 5 more
Substituents
Alpha-amino acid or derivatives / Thienopyran / Thiophene carboxylic acid / Thiophene carboxylic acid or derivatives / N-arylamide / Dicarboxylic acid or derivatives / Pyran / Vinylogous amide / Heteroaromatic compound / Thiophene
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:34