Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid
Star0
Identification
- Generic Name
- Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid
- DrugBank Accession Number
- DB03982
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 335.3102
Monoisotopic: 335.079372531 - Chemical Formula
- C19H13NO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein phosphatase non-receptor type 1 Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Naphthalenes / Alpha amino acids and derivatives / Benzoic acids / Anilides / Benzoyl derivatives / Dicarboxylic acids and derivatives / Vinylogous amides / Tertiary carboxylic acid amides / Carboxylic acids / Organopnictogen compounds show 4 more
- Substituents
- Acylaminobenzoic acid or derivatives / Alpha-amino acid or derivatives / Anilide / Aromatic homopolycyclic compound / Benzoic acid / Benzoyl / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative show 11 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WQWCUHJIERBOSM-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)
- IUPAC Name
- 2-[1-carboxy-N-(naphthalen-1-yl)formamido]benzoic acid
- SMILES
- OC(=O)C(=O)N(C1=CC=CC=C1C(O)=O)C1=CC=CC2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447411
- PubChem Substance
- 46506987
- ChemSpider
- 394525
- BindingDB
- 13952
- ChEMBL
- CHEMBL64934
- ZINC
- ZINC000002047608
- PDBe Ligand
- 794
- PDB Entries
- 1no6
Clinical Trials
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
Property Value Source Water Solubility 0.00842 mg/mL ALOGPS logP 3.06 ALOGPS logP 3.34 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 2.52 Chemaxon pKa (Strongest Basic) -6.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 94.91 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 89.32 m3·mol-1 Chemaxon Polarizability 32.28 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7119 Blood Brain Barrier + 0.7195 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.8222 P-glycoprotein inhibitor I Non-inhibitor 0.8536 P-glycoprotein inhibitor II Non-inhibitor 0.6913 Renal organic cation transporter Non-inhibitor 0.9538 CYP450 2C9 substrate Non-substrate 0.7343 CYP450 2D6 substrate Non-substrate 0.8636 CYP450 3A4 substrate Non-substrate 0.6002 CYP450 1A2 substrate Non-inhibitor 0.6721 CYP450 2C9 inhibitor Non-inhibitor 0.8515 CYP450 2D6 inhibitor Non-inhibitor 0.9204 CYP450 2C19 inhibitor Non-inhibitor 0.6245 CYP450 3A4 inhibitor Non-inhibitor 0.9807 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9097 Ames test Non AMES toxic 0.5178 Carcinogenicity Non-carcinogens 0.7554 Biodegradation Not ready biodegradable 0.9506 Rat acute toxicity 1.8570 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9967 hERG inhibition (predictor II) Non-inhibitor 0.8946
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-1191000000-8ff4ac1d9737852f97c4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-0009000000-f200cd45d980b5994380 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-17a7690cc2a101fb2b1b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-2098000000-9f83352ef09d0f7565aa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-0090000000-4b5b619cc2e42a1b4e31 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-7e23ba59ddb7c3efe29c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0190000000-5d60e764f22b2419d4cc Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.01544 predictedDeepCCS 1.0 (2019) [M+H]+ 177.37344 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.36748 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52