Dimethylallyl S-Thiolodiphosphate

Identification

Generic Name
Dimethylallyl S-Thiolodiphosphate
DrugBank Accession Number
DB02270
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 264.174
Monoisotopic: 263.998631894
Chemical Formula
C5H14O6P2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAdenylate dimethylallyltransferaseNot AvailableAgrobacterium tumefaciens (strain C58 / ATCC 33970)
UtRNA dimethylallyltransferaseNot AvailableEscherichia coli (strain K12)
UFarnesyl diphosphate synthaseNot AvailableEscherichia 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
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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
PubChem Compound
5288123
PubChem Substance
46504884
ChemSpider
4450353
PDBe Ligand
DST
PDB Entries
1rqi / 2ze6 / 2ze7 / 2zxu / 3epk / 3i4x / 3krf / 3kro / 3n0g / 3o2k
show 18 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility13.2 mg/mLALOGPS
logP0.29ALOGPS
logP1.04Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)2.04Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area104.06 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity54.93 m3·mol-1Chemaxon
Polarizability22.51 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8347
Blood Brain Barrier+0.9209
Caco-2 permeable-0.6285
P-glycoprotein substrateNon-substrate0.5951
P-glycoprotein inhibitor INon-inhibitor0.9026
P-glycoprotein inhibitor IINon-inhibitor0.9581
Renal organic cation transporterNon-inhibitor0.9278
CYP450 2C9 substrateNon-substrate0.6805
CYP450 2D6 substrateNon-substrate0.816
CYP450 3A4 substrateNon-substrate0.5935
CYP450 1A2 substrateNon-inhibitor0.8619
CYP450 2C9 inhibitorNon-inhibitor0.8059
CYP450 2D6 inhibitorNon-inhibitor0.9038
CYP450 2C19 inhibitorNon-inhibitor0.8088
CYP450 3A4 inhibitorNon-inhibitor0.8838
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9425
Ames testNon AMES toxic0.7372
CarcinogenicityNon-carcinogens0.5937
BiodegradationNot ready biodegradable0.5653
Rat acute toxicity2.6117 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9391
hERG inhibition (predictor II)Non-inhibitor0.8959
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0005-9400000000-ca3f892d8cefa3445216
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0690000000-67bc38a894c59c23669e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-0890000000-71a94d3690bac969b08c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-04825978a92b4d0ed853
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9500000000-d72686da1e976612efce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-a3ddbffe59a79724cf9e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0cdl-9000000000-dbfc5a1243f9e6ac2bc3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-138.48169
predicted
DeepCCS 1.0 (2019)
[M+H]+142.10643
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.8136
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Agrobacterium tumefaciens (strain C58 / ATCC 33970)
Pharmacological action
Unknown
General Function
Dimethylallyltranstransferase activity
Specific Function
Transfers dimethylallyl groups to AMP as part of the biosynthesis of cytokinin phytohormones.
Gene Name
tzs
Uniprot ID
P58758
Uniprot Name
Adenylate dimethylallyltransferase
Molecular Weight
27590.18 Da
References
  1. 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
Trna dimethylallyltransferase activity
Specific 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).
Gene Name
miaA
Uniprot ID
P16384
Uniprot Name
tRNA dimethylallyltransferase
Molecular Weight
35064.745 Da
References
  1. 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
Metal ion binding
Specific Function
Not Available
Gene Name
ispA
Uniprot ID
P22939
Uniprot Name
Farnesyl diphosphate synthase
Molecular Weight
32159.22 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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