2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID

Identification

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Name
2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID
Accession Number
DB07295
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: 351.3096
Monoisotopic: 351.074287153
Chemical Formula
C19H13NO6
InChI Key
IGOULVZYQKJJKC-UHFFFAOYSA-N
InChI
InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)
IUPAC Name
2-[1-carboxy-N-(7-hydroxynaphthalen-1-yl)formamido]benzoic acid
SMILES
OC(=O)C(=O)N(C1=CC=CC=C1C(O)=O)C1=CC=CC2=CC=C(O)C=C12

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
447695
PubChem Substance
99443766
ChemSpider
394714
BindingDB
13958
ChEMBL
CHEMBL305785
HET
968
PDB Entries
1onz

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 Solubility0.0439 mg/mLALOGPS
logP3.12ALOGPS
logP3.04ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)2.36ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area115.14 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.3 m3·mol-1ChemAxon
Polarizability33.01 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7841
Blood Brain Barrier+0.5125
Caco-2 permeable-0.5586
P-glycoprotein substrateNon-substrate0.8006
P-glycoprotein inhibitor INon-inhibitor0.8712
P-glycoprotein inhibitor IINon-inhibitor0.7304
Renal organic cation transporterNon-inhibitor0.9431
CYP450 2C9 substrateNon-substrate0.7238
CYP450 2D6 substrateNon-substrate0.8433
CYP450 3A4 substrateNon-substrate0.5163
CYP450 1A2 substrateNon-inhibitor0.5774
CYP450 2C9 inhibitorNon-inhibitor0.8701
CYP450 2D6 inhibitorNon-inhibitor0.9148
CYP450 2C19 inhibitorNon-inhibitor0.746
CYP450 3A4 inhibitorNon-inhibitor0.9585
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8945
Ames testNon AMES toxic0.522
CarcinogenicityNon-carcinogens0.8492
BiodegradationNot ready biodegradable0.9269
Rat acute toxicity1.9096 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9923
hERG inhibition (predictor II)Non-inhibitor0.857
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
Naphthols and derivatives / Alpha amino acids and derivatives / Benzoic acids / Anilides / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Dicarboxylic acids and derivatives / Vinylogous amides / Tertiary carboxylic acid amides / Carboxylic acids
show 5 more
Substituents
Acylaminobenzoic acid or derivatives / 2-naphthol / Alpha-amino acid or derivatives / Naphthalene / Benzoic acid / Anilide / Benzoyl / 1-hydroxy-2-unsubstituted benzenoid / Dicarboxylic acid or derivatives / Vinylogous amide
show 13 more
Molecular Framework
Aromatic homopolycyclic 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. 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 September 15, 2010 15:20 / Updated on June 04, 2019 06:38