4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN

Identification

Name
4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN
Accession Number
DB07480
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: 360.193
Monoisotopic: 360.016390448
Chemical Formula
C13H14O8P2
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein phosphatase non-receptor type 1Not AvailableHuman
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
1757
PubChem Substance
99443951
ChemSpider
1693
HET
BPM
PDB Entries
1aax

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 Solubility0.207 mg/mLALOGPS
logP1.24ALOGPS
logP2.15ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity81.5 m3·mol-1ChemAxon
Polarizability30.57 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6092
Blood Brain Barrier+0.925
Caco-2 permeable-0.6086
P-glycoprotein substrateNon-substrate0.6804
P-glycoprotein inhibitor INon-inhibitor0.8153
P-glycoprotein inhibitor IINon-inhibitor0.9038
Renal organic cation transporterNon-inhibitor0.8729
CYP450 2C9 substrateNon-substrate0.7276
CYP450 2D6 substrateNon-substrate0.8388
CYP450 3A4 substrateNon-substrate0.6184
CYP450 1A2 substrateNon-inhibitor0.8376
CYP450 2C9 inhibitorNon-inhibitor0.6788
CYP450 2D6 inhibitorNon-inhibitor0.9197
CYP450 2C19 inhibitorNon-inhibitor0.7632
CYP450 3A4 inhibitorNon-inhibitor0.8641
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7115
Ames testNon AMES toxic0.9358
CarcinogenicityNon-carcinogens0.6373
BiodegradationNot ready biodegradable0.921
Rat acute toxicity1.8628 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.693
hERG inhibition (predictor II)Non-inhibitor0.8232
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 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
Diphenylmethane / Phenyl phosphate / Aryl phosphate / Aryl phosphomonoester / Phenoxy compound / Phosphoric acid ester / Organic phosphoric acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. 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 September 15, 2010 15:22 / Updated on December 01, 2017 15:51