2-Dimethylamino-Ethyl-Diphosphate
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Identification
- Generic Name
- 2-Dimethylamino-Ethyl-Diphosphate
- DrugBank Accession Number
- DB03165
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 249.096
Monoisotopic: 249.016724799 - Chemical Formula
- C4H13NO7P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIsopentenyl-diphosphate Delta-isomerase 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 pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organic oxoanionic compounds
- Sub Class
- Organic pyrophosphates
- Direct Parent
- Organic pyrophosphates
- Alternative Parents
- Phosphoethanolamines / Monoalkyl phosphates / Trialkylamines / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alkyl phosphate / Amine / Hydrocarbon derivative / Monoalkyl phosphate / Organic nitrogen compound / Organic oxide / Organic phosphoric acid derivative / Organic pyrophosphate / Organonitrogen 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
- QGKJQRINUQGSJM-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
- IUPAC Name
- ({[2-(dimethylamino)ethoxy](hydroxy)phosphoryl}oxy)phosphonic acid
- SMILES
- CN(C)CCO[P@](O)(=O)OP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447358
- PubChem Substance
- 46506021
- ChemSpider
- 394484
- ZINC
- ZINC000012503144
- PDBe Ligand
- DED
- PDB Entries
- 1nfs / 2vnp
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 14.6 mg/mL ALOGPS logP -0.51 ALOGPS logP -2.7 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 1.76 Chemaxon pKa (Strongest Basic) 9.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 116.53 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 48.03 m3·mol-1 Chemaxon Polarizability 19.73 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9655 Blood Brain Barrier + 0.7065 Caco-2 permeable - 0.5765 P-glycoprotein substrate Substrate 0.6056 P-glycoprotein inhibitor I Non-inhibitor 0.7887 P-glycoprotein inhibitor II Non-inhibitor 0.9672 Renal organic cation transporter Non-inhibitor 0.8304 CYP450 2C9 substrate Non-substrate 0.7708 CYP450 2D6 substrate Non-substrate 0.7834 CYP450 3A4 substrate Non-substrate 0.5074 CYP450 1A2 substrate Non-inhibitor 0.8555 CYP450 2C9 inhibitor Non-inhibitor 0.8238 CYP450 2D6 inhibitor Non-inhibitor 0.9056 CYP450 2C19 inhibitor Non-inhibitor 0.8187 CYP450 3A4 inhibitor Non-inhibitor 0.931 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.982 Ames test Non AMES toxic 0.7225 Carcinogenicity Non-carcinogens 0.6749 Biodegradation Not ready biodegradable 0.8139 Rat acute toxicity 2.4358 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6854 hERG inhibition (predictor II) Non-inhibitor 0.8345
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6s-9400000000-bdd21e4977e2a1b07bbe Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1090000000-21f5e2d4f88239d9c4e0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-052b-0490000000-8f9c20c3aa65848e3b48 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-9447c7f0b0e8a732359f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9200000000-451a3594002a1e086aaa Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dj-9000000000-229b289029b5f351905a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-a4caf9b3a163a3837982 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]- 131.70647 predictedDeepCCS 1.0 (2019) [M+H]+ 135.35402 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.15611 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIsopentenyl-diphosphate Delta-isomerase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the 1,3-allylic rearrangement of the homoallylic substrate isopentenyl (IPP) to its highly electrophilic allylic isomer, dimethylallyl diphosphate (DMAPP).
- Gene Name
- idi
- Uniprot ID
- Q46822
- Uniprot Name
- Isopentenyl-diphosphate Delta-isomerase
- Molecular Weight
- 20508.085 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52