2-(Oxalyl-Amino)-Benzoic Acid

Identification

Name
2-(Oxalyl-Amino)-Benzoic Acid
Accession Number
DB02622  (EXPT02412)
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: 209.1556
Monoisotopic: 209.032422339
Chemical Formula
C9H7NO5
InChI Key
QBYNNSFEMMNINN-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)
IUPAC Name
2-(carboxyformamido)benzoic acid
SMILES
OC(=O)C(=O)NC1=C(C=CC=C1)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein phosphatase non-receptor type 1Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
444764
PubChem Substance
46505623
ChemSpider
392594
BindingDB
50118789
ChEBI
44493
ChEMBL
CHEMBL139050
HET
OBA
PDB Entries
1c85

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 Solubility0.922 mg/mLALOGPS
logP0.36ALOGPS
logP1.48ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.11ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.97 m3·mol-1ChemAxon
Polarizability18.53 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7134
Blood Brain Barrier+0.6634
Caco-2 permeable-0.5868
P-glycoprotein substrateNon-substrate0.8339
P-glycoprotein inhibitor INon-inhibitor0.962
P-glycoprotein inhibitor IINon-inhibitor0.9684
Renal organic cation transporterNon-inhibitor0.9799
CYP450 2C9 substrateNon-substrate0.7647
CYP450 2D6 substrateNon-substrate0.8897
CYP450 3A4 substrateNon-substrate0.7329
CYP450 1A2 substrateNon-inhibitor0.8842
CYP450 2C9 inhibitorNon-inhibitor0.9288
CYP450 2D6 inhibitorNon-inhibitor0.9466
CYP450 2C19 inhibitorNon-inhibitor0.8148
CYP450 3A4 inhibitorNon-inhibitor0.9895
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9874
Ames testNon AMES toxic0.8615
CarcinogenicityNon-carcinogens0.8649
BiodegradationReady biodegradable0.7802
Rat acute toxicity1.4659 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9962
hERG inhibition (predictor II)Non-inhibitor0.9636
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 acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Acylaminobenzoic acid and derivatives
Alternative Parents
Alpha amino acids and derivatives / Benzoic acids / Anilides / N-arylamides / Benzoyl derivatives / Dicarboxylic acids and derivatives / Vinylogous amides / Secondary carboxylic acid amides / Carboxylic acids / Organopnictogen compounds
show 3 more
Substituents
Acylaminobenzoic acid or derivatives / Alpha-amino acid or derivatives / Benzoic acid / Anilide / Benzoyl / N-arylamide / Dicarboxylic acid or derivatives / Vinylogous amide / Carboxamide group / Secondary carboxylic acid amide
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
(oxaloamino)benzoic acid (CHEBI:44493)

Targets

Kind
Protein
Organism
Human
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 December 01, 2017 15:00