3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid

Identification

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Name
3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid
Accession Number
DB01734  (EXPT00298)
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: 259.2143
Monoisotopic: 259.048072403
Chemical Formula
C13H9NO5
InChI Key
DQBLKSRRWDWNKQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)
IUPAC Name
3-(carboxyformamido)naphthalene-2-carboxylic acid
SMILES
OC(=O)C(=O)NC1=CC2=C(C=CC=C2)C=C1C(O)=O

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
1628
PubChem Substance
46505510
ChemSpider
1566
BindingDB
50416040
ChEMBL
CHEMBL383570
HET
761
PDB Entries
1c84

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 Solubility0.0778 mg/mLALOGPS
logP1.21ALOGPS
logP2.47ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)2.48ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.42 m3·mol-1ChemAxon
Polarizability24.61 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5351
Blood Brain Barrier+0.5815
Caco-2 permeable-0.6132
P-glycoprotein substrateNon-substrate0.7468
P-glycoprotein inhibitor INon-inhibitor0.912
P-glycoprotein inhibitor IINon-inhibitor0.8938
Renal organic cation transporterNon-inhibitor0.9748
CYP450 2C9 substrateNon-substrate0.7343
CYP450 2D6 substrateNon-substrate0.8814
CYP450 3A4 substrateNon-substrate0.6496
CYP450 1A2 substrateInhibitor0.5658
CYP450 2C9 inhibitorNon-inhibitor0.828
CYP450 2D6 inhibitorNon-inhibitor0.9161
CYP450 2C19 inhibitorNon-inhibitor0.8156
CYP450 3A4 inhibitorNon-inhibitor0.968
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9304
Ames testNon AMES toxic0.7745
CarcinogenicityNon-carcinogens0.8553
BiodegradationNot ready biodegradable0.7119
Rat acute toxicity1.6105 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9959
hERG inhibition (predictor II)Non-inhibitor0.8772
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 naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalenecarboxylic acids and derivatives
Direct Parent
Naphthalenecarboxylic acids
Alternative Parents
Alpha amino acids and derivatives / N-arylamides / Dicarboxylic acids and derivatives / Vinylogous amides / Secondary carboxylic acid amides / Carboxylic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
2-naphthalenecarboxylic acid / Alpha-amino acid or derivatives / N-arylamide / Dicarboxylic acid or derivatives / Vinylogous amide / Carboxamide group / Secondary carboxylic acid amide / Carboxylic acid derivative / Carboxylic acid / Organic nitrogen compound
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. 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 June 04, 2019 05:22