[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID
Star0
Identification
- Generic Name
- [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID
- DrugBank Accession Number
- DB07410
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 448.2996
Monoisotopic: 448.047690576 - Chemical Formula
- C20H18O8P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGeranylgeranyl pyrophosphate synthase Not Available Humans 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.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 phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzofurans
- Sub Class
- Phenylbenzofurans
- Direct Parent
- Phenylbenzofurans
- Alternative Parents
- Dibenzofurans / Bisphosphonates / Benzene and substituted derivatives / Organic phosphonic acids / Heteroaromatic compounds / Furans / Oxacyclic compounds / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds show 2 more
- Substituents
- Aromatic heteropolycyclic compound / Benzenoid / Bisphosphonate / Dibenzofuran / Furan / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound show 7 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- dibenzofurans (CHEBI:40875)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BYVXAUZOTGITQZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
- IUPAC Name
- [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}phenyl)-1-phosphonoethyl]phosphonic acid
- SMILES
- OC(CC1=CC(=CC=C1)C1=CC=CC2=C1OC1=C2C=CC=C1)(P(O)(O)=O)P(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16122553
- PubChem Substance
- 99443881
- ChemSpider
- 17279472
- BindingDB
- 25288
- ChEMBL
- CHEMBL411274
- ZINC
- ZINC000016051958
- PDBe Ligand
- B29
- PDB Entries
- 2e93 / 2e98 / 3wqm / 4w4s / 5zlf
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 0.0714 mg/mL ALOGPS logP 1.73 ALOGPS logP 2.47 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 0.69 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 148.43 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 109.59 m3·mol-1 Chemaxon Polarizability 41.29 Å3 Chemaxon Number of Rings 4 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 + 0.7236 Blood Brain Barrier + 0.9246 Caco-2 permeable - 0.7009 P-glycoprotein substrate Non-substrate 0.5532 P-glycoprotein inhibitor I Non-inhibitor 0.8187 P-glycoprotein inhibitor II Non-inhibitor 0.9434 Renal organic cation transporter Non-inhibitor 0.9414 CYP450 2C9 substrate Non-substrate 0.7626 CYP450 2D6 substrate Non-substrate 0.817 CYP450 3A4 substrate Non-substrate 0.6172 CYP450 1A2 substrate Non-inhibitor 0.8229 CYP450 2C9 inhibitor Non-inhibitor 0.8239 CYP450 2D6 inhibitor Non-inhibitor 0.9046 CYP450 2C19 inhibitor Non-inhibitor 0.8206 CYP450 3A4 inhibitor Non-inhibitor 0.9385 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8502 Ames test Non AMES toxic 0.6307 Carcinogenicity Non-carcinogens 0.7895 Biodegradation Not ready biodegradable 0.9397 Rat acute toxicity 2.3580 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9155 hERG inhibition (predictor II) Non-inhibitor 0.7339
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsGeranylgeranyl pyrophosphate synthase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins.
- Gene Name
- GGPS1
- Uniprot ID
- O95749
- Uniprot Name
- Geranylgeranyl pyrophosphate synthase
- Molecular Weight
- 34870.625 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]
- 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