Tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate
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Identification
- Generic Name
- Tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate
- DrugBank Accession Number
- DB07424
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 484.628
Monoisotopic: 483.931641029 - Chemical Formula
- C16H16K3O6PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDehydrosqualene synthase Not Available Staphylococcus aureus - 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Sulfonyls / Organosulfonic acids / Organic phosphonic acids / Alkanesulfonic acids / Organopnictogen compounds / Organophosphorus compounds / Organic potassium salts / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alkanesulfonic acid / Aromatic homomonocyclic compound / Biphenyl / Hydrocarbon derivative / Organic alkali metal salt / Organic oxide / Organic oxygen compound / Organic potassium salt / Organic salt / Organic sulfonic acid or derivatives
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LBNUOQAEVSXSSE-UFRNLTNDSA-K
- InChI
- InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3/t16-;;;/m1.../s1
- IUPAC Name
- potassium (1R)-4-{[1,1'-biphenyl]-4-yl}-1-[bis(potassiooxy)phosphoryl]butane-1-sulfonate
- SMILES
- [K+].[K+].[K+].[O-]P([O-])(=O)[C@@H](CCCC1=CC=C(C=C1)C1=CC=CC=C1)S([O-])(=O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 2zcs
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 logP 5.07 Chemaxon pKa (Strongest Basic) -7.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 78.9 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 87.36 m3·mol-1 Chemaxon Polarizability 41.18 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9818 Blood Brain Barrier + 0.973 Caco-2 permeable - 0.5959 P-glycoprotein substrate Non-substrate 0.8337 P-glycoprotein inhibitor I Non-inhibitor 0.608 P-glycoprotein inhibitor II Non-inhibitor 0.6722 Renal organic cation transporter Non-inhibitor 0.8587 CYP450 2C9 substrate Non-substrate 0.7435 CYP450 2D6 substrate Non-substrate 0.803 CYP450 3A4 substrate Non-substrate 0.6363 CYP450 1A2 substrate Non-inhibitor 0.7601 CYP450 2C9 inhibitor Non-inhibitor 0.622 CYP450 2D6 inhibitor Non-inhibitor 0.8872 CYP450 2C19 inhibitor Non-inhibitor 0.5736 CYP450 3A4 inhibitor Non-inhibitor 0.9491 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6035 Ames test Non AMES toxic 0.5176 Carcinogenicity Carcinogens 0.7005 Biodegradation Ready biodegradable 0.6587 Rat acute toxicity 2.3887 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6952 hERG inhibition (predictor II) Non-inhibitor 0.8437
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-0000900000-3a5edcef879eef2b6dff - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.56802 predictedDeepCCS 1.0 (2019) [M+H]+ 176.21596 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.78127 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDehydrosqualene synthase
- Kind
- Protein
- Organism
- Staphylococcus aureus
- Pharmacological action
- Unknown
- General Function
- Transferase activity, transferring alkyl or aryl (other than methyl) groups
- Specific Function
- Catalyzes the head-to-head condensation of two molecules of farnesyl diphosphate (FPP) into the colorless C(30) carotenoid dehydrosqualene (4,4'-diapophytoene). This is the initial step in the bios...
- Gene Name
- crtM
- Uniprot ID
- A9JQL9
- Uniprot Name
- Dehydrosqualene synthase
- Molecular Weight
- 34312.78 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