[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)

Identification

Name
[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
Accession Number
DB07426
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 450.3155
Monoisotopic: 450.06334064
Chemical Formula
C20H20O8P2
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDitrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)Not AvailableEscherichia coli (strain K12)
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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 m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Terphenyls
Direct Parent
M-terphenyls
Alternative Parents
Biphenyls and derivatives / Bisphosphonates / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Organic phosphonic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Aromatic homomonocyclic compound / Biphenyl / Bisphosphonate / Ether / Hydrocarbon derivative / Meta-terphenyl / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NWIARQRYIRVYCM-UHFFFAOYSA-N
InChI
InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
IUPAC Name
{1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethyl}phosphonic acid
SMILES
OC(COC1=CC=CC(=C1)C1=CC=CC(=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O

References

General References
Not Available
PubChem Compound
16122556
PubChem Substance
99443897
ChemSpider
17279475
BindingDB
25289
ChEMBL
CHEMBL260880
ZINC
ZINC000016051964
PDBe Ligand
B76
PDB Entries
2e9d

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0526 mg/mLALOGPS
logP1.84ALOGPS
logP2.49ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)0.65ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.52 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity111.04 m3·mol-1ChemAxon
Polarizability42.21 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5477
Blood Brain Barrier+0.7262
Caco-2 permeable-0.6979
P-glycoprotein substrateNon-substrate0.5594
P-glycoprotein inhibitor INon-inhibitor0.6942
P-glycoprotein inhibitor IINon-inhibitor0.9121
Renal organic cation transporterNon-inhibitor0.9195
CYP450 2C9 substrateNon-substrate0.7895
CYP450 2D6 substrateNon-substrate0.8318
CYP450 3A4 substrateNon-substrate0.5724
CYP450 1A2 substrateNon-inhibitor0.858
CYP450 2C9 inhibitorNon-inhibitor0.8485
CYP450 2D6 inhibitorNon-inhibitor0.92
CYP450 2C19 inhibitorNon-inhibitor0.8525
CYP450 3A4 inhibitorNon-inhibitor0.9512
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9048
Ames testNon AMES toxic0.8085
CarcinogenicityNon-carcinogens0.7822
BiodegradationNot ready biodegradable0.8173
Rat acute toxicity2.1604 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.922
hERG inhibition (predictor II)Non-inhibitor0.7286
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 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

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Generates ditrans,octacis-undecaprenyl pyrophosphate (UPP) from isopentenyl pyrophosphate (IPP) and farnesyl diphosphate (FPP). UPP is the precursor of glycosyl carrier lipid in the biosynthesis of...
Gene Name
ispU
Uniprot ID
P60472
Uniprot Name
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)
Molecular Weight
28443.92 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 21:21 / Updated on June 12, 2020 16:52