{[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid
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Identification
- Generic Name
- {[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid
- DrugBank Accession Number
- DB03154
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 388.1453
Monoisotopic: 387.988873896 - Chemical Formula
- C12H10F4O6P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Not Available
- Direct Parent
- Naphthalenes
- Alternative Parents
- Organic phosphonic acids / Organopnictogen compounds / Organophosphorus compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- Alkyl fluoride / Alkyl halide / Aromatic homopolycyclic compound / Hydrocarbon derivative / Naphthalene / Organic oxide / Organic oxygen compound / Organofluoride / Organohalogen compound / Organophosphonic acid
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VHKBLEYUHBIBNR-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)
- IUPAC Name
- ({7-[difluoro(phosphono)methyl]naphthalen-2-yl}difluoromethyl)phosphonic acid
- SMILES
- OP(O)(=O)C(F)(F)C1=CC2=CC(=CC=C2C=C1)C(F)(F)P(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446662
- PubChem Substance
- 46505029
- ChemSpider
- 393958
- ChEMBL
- CHEMBL1161221
- ZINC
- ZINC000002043452
- PDBe Ligand
- FNP
- PDB Entries
- 1kak
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 0.828 mg/mL ALOGPS logP 1.85 ALOGPS logP 1.63 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 0.19 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.06 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 75.95 m3·mol-1 Chemaxon Polarizability 28.24 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 + 0.7176 Blood Brain Barrier + 0.9537 Caco-2 permeable - 0.6483 P-glycoprotein substrate Non-substrate 0.7003 P-glycoprotein inhibitor I Non-inhibitor 0.8872 P-glycoprotein inhibitor II Non-inhibitor 0.9608 Renal organic cation transporter Non-inhibitor 0.9194 CYP450 2C9 substrate Non-substrate 0.7658 CYP450 2D6 substrate Non-substrate 0.8271 CYP450 3A4 substrate Non-substrate 0.6609 CYP450 1A2 substrate Non-inhibitor 0.7124 CYP450 2C9 inhibitor Non-inhibitor 0.779 CYP450 2D6 inhibitor Non-inhibitor 0.8888 CYP450 2C19 inhibitor Non-inhibitor 0.8181 CYP450 3A4 inhibitor Non-inhibitor 0.9019 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9407 Ames test Non AMES toxic 0.624 Carcinogenicity Non-carcinogens 0.5668 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5470 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9344 hERG inhibition (predictor II) Non-inhibitor 0.8107
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a7i-5149000000-69a6bb71b77b99c4515b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-6d0de05c638bd46fa20e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-5ea3fe970de90ecc1ac1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0379000000-721d6f2b420c242c05b2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014r-0009000000-02d6f10600b88041ef3e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1930000000-26f273a555ce54e61564 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-7b5095acc6502e1e0961 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]- 165.08807 predictedDeepCCS 1.0 (2019) [M+H]+ 167.44606 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.53923 predictedDeepCCS 1.0 (2019)
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
- 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