[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
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Identification
- Generic Name
- [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
- DrugBank Accession Number
- DB07426
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 450.3155
Monoisotopic: 450.06334064 - Chemical Formula
- C20H20O8P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDitrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) Not Available Escherichia 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
- 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 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
- Affected organisms
- 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'-phenyl-[1,1'-biphenyl]-3-yl}oxy)-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
- External Links
- PubChem Compound
- 16122556
- PubChem Substance
- 99443897
- ChemSpider
- 17279475
- BindingDB
- 25289
- ChEMBL
- CHEMBL260880
- ZINC
- ZINC000016051964
- PDBe Ligand
- B76
- PDB Entries
- 2e9d
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 0.0526 mg/mL ALOGPS logP 1.84 ALOGPS logP 2.49 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 0.65 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 144.52 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 111.04 m3·mol-1 Chemaxon Polarizability 42.21 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5477 Blood Brain Barrier + 0.7262 Caco-2 permeable - 0.6979 P-glycoprotein substrate Non-substrate 0.5594 P-glycoprotein inhibitor I Non-inhibitor 0.6942 P-glycoprotein inhibitor II Non-inhibitor 0.9121 Renal organic cation transporter Non-inhibitor 0.9195 CYP450 2C9 substrate Non-substrate 0.7895 CYP450 2D6 substrate Non-substrate 0.8318 CYP450 3A4 substrate Non-substrate 0.5724 CYP450 1A2 substrate Non-inhibitor 0.858 CYP450 2C9 inhibitor Non-inhibitor 0.8485 CYP450 2D6 inhibitor Non-inhibitor 0.92 CYP450 2C19 inhibitor Non-inhibitor 0.8525 CYP450 3A4 inhibitor Non-inhibitor 0.9512 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9048 Ames test Non AMES toxic 0.8085 Carcinogenicity Non-carcinogens 0.7822 Biodegradation Not ready biodegradable 0.8173 Rat acute toxicity 2.1604 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.922 hERG inhibition (predictor II) Non-inhibitor 0.7286
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-0029500000-c780f327cf0338e3162e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0426900000-b38485795aa4d8bd9c70 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-fafb95560a127b0cd981 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0190000000-fec065ae79fb229c7f67 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01yk-9211200000-e6a4fbb4cc7a66524839 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9164100000-3afe702b385f9f4b6fc4 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]- 184.97963 predictedDeepCCS 1.0 (2019) [M+H]+ 187.33763 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.81773 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- 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 21:21 / Updated at June 12, 2020 16:52