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Identification
Name2-(Oxalyl-Amino)-Benzoic Acid
Accession NumberDB02622  (EXPT02412)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 209.1556
Monoisotopic: 209.032422339
Chemical FormulaC9H7NO5
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzoic acids
Alternative Parents
Substituents
  • N-arylamide
  • Aminobenzoic acid
  • Alpha-amino acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Vinylogous amide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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 EIF2AK3/PERK. May play an important role in CKII- and p60c-src-induced signal transduction cascades. May regulate the EFNA5-EPHA3 signaling pathway which modulates cell reorganization and cell-cell repu...
Gene Name:
PTPN1
Uniprot ID:
P18031
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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18