BPH-608
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Identification
- Generic Name
- BPH-608
- DrugBank Accession Number
- DB07404
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 434.3161
Monoisotopic: 434.068426018 - Chemical Formula
- C20H20O7P2
- Synonyms
- (1-hydroxy-1-phosphono-2-[1,1';3',1'']terphenyl-3-yl-ethyl)-phosphonic acid
- External IDs
- BPH 608
- BPH-608
- BPH608
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
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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 / Organic phosphonic acids / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Biphenyl / Bisphosphonate / Hydrocarbon derivative / Meta-terphenyl / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid / Organophosphonic acid derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YXQQNSYZOQHKHD-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
- IUPAC Name
- (1-hydroxy-2-{3'-phenyl-[1,1'-biphenyl]-3-yl}-1-phosphonoethyl)phosphonic acid
- SMILES
- OC(CC1=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
- 16086422
- PubChem Substance
- 99443875
- ChemSpider
- 17245076
- BindingDB
- 25279
- ChEMBL
- CHEMBL213490
- ZINC
- ZINC000016051959
- PDBe Ligand
- B08
- PDB Entries
- 2e99
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 0.117 mg/mL ALOGPS logP 1.82 ALOGPS logP 2.75 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 0.69 Chemaxon pKa (Strongest Basic) -5.2 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 135.29 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 109.55 m3·mol-1 Chemaxon Polarizability 40.86 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 - 0.5924 Blood Brain Barrier + 0.8783 Caco-2 permeable - 0.7143 P-glycoprotein substrate Non-substrate 0.6395 P-glycoprotein inhibitor I Non-inhibitor 0.8726 P-glycoprotein inhibitor II Non-inhibitor 0.9822 Renal organic cation transporter Non-inhibitor 0.9545 CYP450 2C9 substrate Non-substrate 0.7729 CYP450 2D6 substrate Non-substrate 0.8351 CYP450 3A4 substrate Non-substrate 0.6821 CYP450 1A2 substrate Non-inhibitor 0.8926 CYP450 2C9 inhibitor Non-inhibitor 0.8535 CYP450 2D6 inhibitor Non-inhibitor 0.9165 CYP450 2C19 inhibitor Non-inhibitor 0.8931 CYP450 3A4 inhibitor Non-inhibitor 0.9419 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9468 Ames test Non AMES toxic 0.8119 Carcinogenicity Non-carcinogens 0.6673 Biodegradation Not ready biodegradable 0.9258 Rat acute toxicity 2.0901 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9524 hERG inhibition (predictor II) Non-inhibitor 0.8467
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0096300000-ada9541088f08c07bd8d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-f58984a1c5bf2b2ce4ea Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0039800000-25c268405d3203e5f1ad Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01si-9000200000-5ff1d4692c0e4db0b522 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-9005200000-8ec4fa54d735f71d8962 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-781183325e7c094c4c84 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]- 181.14781 predictedDeepCCS 1.0 (2019) [M+H]+ 183.50581 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.18068 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 24, 2020 01:34