Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN
- DrugBank Accession Number
- DB07480
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN (DB07480)
- Weight
- Average: 360.193
Monoisotopic: 360.016390448 - Chemical Formula
- C13H14O8P2
- 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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylmethanes
- Direct Parent
- Diphenylmethanes
- Alternative Parents
- Phenyl phosphates / Phenoxy compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Aryl phosphate / Aryl phosphomonoester / Diphenylmethane / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic phosphoric acid derivative / Organooxygen compound / Phenoxy compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LGSCVLKUKMBYNC-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)
- IUPAC Name
- (4-{[4-(phosphonooxy)phenyl]methyl}phenoxy)phosphonic acid
- SMILES
- OP(O)(=O)OC1=CC=C(CC2=CC=C(OP(O)(O)=O)C=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1757
- PubChem Substance
- 99443951
- ChemSpider
- 1693
- ZINC
- ZINC000003871034
- PDBe Ligand
- BPM
- PDB Entries
- 1aax
Clinical Trials
- Clinical Trials
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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 0.207 mg/mL ALOGPS logP 1.24 ALOGPS logP 2.15 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 1.49 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.52 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 81.5 m3·mol-1 Chemaxon Polarizability 30.57 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 - 0.6092 Blood Brain Barrier + 0.925 Caco-2 permeable - 0.6086 P-glycoprotein substrate Non-substrate 0.6804 P-glycoprotein inhibitor I Non-inhibitor 0.8153 P-glycoprotein inhibitor II Non-inhibitor 0.9038 Renal organic cation transporter Non-inhibitor 0.8729 CYP450 2C9 substrate Non-substrate 0.7276 CYP450 2D6 substrate Non-substrate 0.8388 CYP450 3A4 substrate Non-substrate 0.6184 CYP450 1A2 substrate Non-inhibitor 0.8376 CYP450 2C9 inhibitor Non-inhibitor 0.6788 CYP450 2D6 inhibitor Non-inhibitor 0.9197 CYP450 2C19 inhibitor Non-inhibitor 0.7632 CYP450 3A4 inhibitor Non-inhibitor 0.8641 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7115 Ames test Non AMES toxic 0.9358 Carcinogenicity Non-carcinogens 0.6373 Biodegradation Not ready biodegradable 0.921 Rat acute toxicity 1.8628 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.693 hERG inhibition (predictor II) Non-inhibitor 0.8232
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-003s-4393000000-3437718affdc1ecda2ba Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1009000000-6930a510006398d1cacf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-20877bf3eb810766c71a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01pk-8898000000-e440708392f54eed8099 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-d93f7efe7120c6dc4385 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-0970000000-8d9df692be446f1ceb4b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-3aa8bd5fefbd6f60a789 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]- 161.49513 predictedDeepCCS 1.0 (2019) [M+H]+ 163.85313 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.73866 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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 EIF2AK3/PERK. May play an important role in CKII- and p60c-src-induced signal transduction cascades. May regulate the EFNA5-EPHA3 signaling pathway which modulates cell reorganization and cell-cell repulsion. May also regulate the hepatocyte growth factor receptor signaling pathway through dephosphorylation of MET
- Specific Function
- Cadherin binding
- 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 21:22 / Updated at June 12, 2020 16:52