Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Dimethylallyl S-Thiolodiphosphate
- DrugBank Accession Number
- DB02270
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Dimethylallyl S-Thiolodiphosphate (DB02270)
- Weight
- Average: 264.174
Monoisotopic: 263.998631894 - Chemical Formula
- C5H14O6P2S
- 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
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Not Available
- Mechanism of action
Target Actions Organism UAdenylate dimethylallyltransferase Not Available Agrobacterium tumefaciens (strain C58 / ATCC 33970) UtRNA dimethylallyltransferase Not Available Escherichia coli (strain K12) UFarnesyl diphosphate synthase 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 organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphoric acids and derivatives
- Sub Class
- Not Available
- Direct Parent
- Organic phosphoric acids and derivatives
- Alternative Parents
- Sulfenyl compounds / Organothiophosphorus compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic phosphoric acid derivative / Organosulfur compound / Organothiophosphorus compound / Sulfenyl compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UWSFTDFHOGCIEL-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H14O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
- IUPAC Name
- ({hydroxy[(3-methylbutyl)sulfanyl]phosphoryl}oxy)phosphonic acid
- SMILES
- CC(C)CCS[P@](O)(=O)OP(O)(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1rqi / 2ze6 / 2ze7 / 2zxu / 3epk / 3i4x / 3krf / 3kro / 3n0g / 3o2k … show 18 more
Clinical Trials
- Clinical Trials
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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 13.2 mg/mL ALOGPS logP 0.29 ALOGPS logP 1.04 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 2.04 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.06 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 54.93 m3·mol-1 Chemaxon Polarizability 22.51 Å3 Chemaxon Number of Rings 0 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 - 0.8347 Blood Brain Barrier + 0.9209 Caco-2 permeable - 0.6285 P-glycoprotein substrate Non-substrate 0.5951 P-glycoprotein inhibitor I Non-inhibitor 0.9026 P-glycoprotein inhibitor II Non-inhibitor 0.9581 Renal organic cation transporter Non-inhibitor 0.9278 CYP450 2C9 substrate Non-substrate 0.6805 CYP450 2D6 substrate Non-substrate 0.816 CYP450 3A4 substrate Non-substrate 0.5935 CYP450 1A2 substrate Non-inhibitor 0.8619 CYP450 2C9 inhibitor Non-inhibitor 0.8059 CYP450 2D6 inhibitor Non-inhibitor 0.9038 CYP450 2C19 inhibitor Non-inhibitor 0.8088 CYP450 3A4 inhibitor Non-inhibitor 0.8838 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9425 Ames test Non AMES toxic 0.7372 Carcinogenicity Non-carcinogens 0.5937 Biodegradation Not ready biodegradable 0.5653 Rat acute toxicity 2.6117 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9391 hERG inhibition (predictor II) Non-inhibitor 0.8959
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0005-9400000000-ca3f892d8cefa3445216 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0690000000-67bc38a894c59c23669e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-0890000000-71a94d3690bac969b08c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9200000000-04825978a92b4d0ed853 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9500000000-d72686da1e976612efce Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-a3ddbffe59a79724cf9e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0cdl-9000000000-dbfc5a1243f9e6ac2bc3 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]- 138.48169 predictedDeepCCS 1.0 (2019) [M+H]+ 142.10643 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.8136 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Agrobacterium tumefaciens (strain C58 / ATCC 33970)
- Pharmacological action
- Unknown
- General Function
- Transfers dimethylallyl groups to AMP as part of the biosynthesis of cytokinin phytohormones.
- Specific Function
- AMP dimethylallyltransferase activity
- Gene Name
- tzs
- Uniprot ID
- P58758
- Uniprot Name
- Adenylate dimethylallyltransferase
- Molecular Weight
- 27590.18 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
- Catalyzes the transfer of a dimethylallyl group onto the adenine at position 37 in tRNAs that read codons beginning with uridine, leading to the formation of N6-(dimethylallyl)adenosine (i(6)A).
- Specific Function
- ATP binding
- Gene Name
- miaA
- Uniprot ID
- P16384
- Uniprot Name
- tRNA dimethylallyltransferase
- Molecular Weight
- 35064.745 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
- Not Available
- Specific Function
- dimethylallyltranstransferase activity
- Gene Name
- ispA
- Uniprot ID
- P22939
- Uniprot Name
- Farnesyl diphosphate synthase
- Molecular Weight
- 32159.22 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at July 02, 2020 13:14