Identification
- Generic Name
- 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID
- DrugBank Accession Number
- DB08397
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID (DB08397)
- Weight
- Average: 302.1674
Monoisotopic: 302.01556632 - Chemical Formula
- C12H9F2O5P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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 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
- Organic phosphonic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- 2-naphthalenecarboxylic acid / Alkyl fluoride / Alkyl halide / Aromatic homopolycyclic compound / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NKGNOWNPXBURRW-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)
- IUPAC Name
- 6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid
- SMILES
- OC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(F)(F)P(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1854
- PubChem Substance
- 99444868
- ChemSpider
- 1786
- BindingDB
- 50103227
- ChEMBL
- CHEMBL99447
- ZINC
- ZINC000002047327
- PDBe Ligand
- PIC
- PDB Entries
- 1bzj
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 0.294 mg/mL ALOGPS logP 1.33 ALOGPS logP 1.87 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 0.49 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 66.49 m3·mol-1 Chemaxon Polarizability 24.78 Å3 Chemaxon Number of Rings 2 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 + 0.7717 Blood Brain Barrier + 0.9548 Caco-2 permeable - 0.6423 P-glycoprotein substrate Non-substrate 0.7193 P-glycoprotein inhibitor I Non-inhibitor 0.9393 P-glycoprotein inhibitor II Non-inhibitor 0.9818 Renal organic cation transporter Non-inhibitor 0.9389 CYP450 2C9 substrate Non-substrate 0.7565 CYP450 2D6 substrate Non-substrate 0.8519 CYP450 3A4 substrate Non-substrate 0.6713 CYP450 1A2 substrate Non-inhibitor 0.6583 CYP450 2C9 inhibitor Non-inhibitor 0.851 CYP450 2D6 inhibitor Non-inhibitor 0.8901 CYP450 2C19 inhibitor Non-inhibitor 0.8758 CYP450 3A4 inhibitor Non-inhibitor 0.9349 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9835 Ames test Non AMES toxic 0.7096 Carcinogenicity Non-carcinogens 0.6111 Biodegradation Not ready biodegradable 0.9971 Rat acute toxicity 2.5783 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9773 hERG inhibition (predictor II) Non-inhibitor 0.8709
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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
- 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 September 15, 2010 21:31 / Updated at June 12, 2020 16:52