Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2c-Methyl-D-Erythritol 2,4-Cyclodiphosphate
- DrugBank Accession Number
- DB03961
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2c-Methyl-D-Erythritol 2,4-Cyclodiphosphate (DB03961)
- Weight
- Average: 278.0909
Monoisotopic: 277.995655006 - Chemical Formula
- C5H12O9P2
- 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 U2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase Not Available Shigella flexneri - 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
- Organic phosphoric acids and derivatives / Secondary alcohols / Polyols / Oxacyclic compounds / Primary alcohols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Hydrocarbon derivative / Organic oxide / Organic phosphoric acid derivative / Organic pyrophosphate / Organoheterocyclic compound / Organooxygen compound / Oxacycle / Polyol
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- tetritol phosphate (CHEBI:18425)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SFRQRNJMIIUYDI-UHNVWZDZSA-N
- InChI
- InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1
- IUPAC Name
- (6S,7R)-2,4,7-trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2lambda5,4lambda5-trioxadiphosphocane-2,4-dione
- SMILES
- [H][C@@]1(O)COP(O)(=O)OP(O)(=O)O[C@@]1(C)CO
References
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 21.4 mg/mL ALOGPS logP -0.81 ALOGPS logP -1.8 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 1.83 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 142.75 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 49.08 m3·mol-1 Chemaxon Polarizability 20.4 Å3 Chemaxon Number of Rings 1 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 + 0.7157 Blood Brain Barrier + 0.894 Caco-2 permeable - 0.6693 P-glycoprotein substrate Substrate 0.6102 P-glycoprotein inhibitor I Non-inhibitor 0.6868 P-glycoprotein inhibitor II Non-inhibitor 0.9802 Renal organic cation transporter Non-inhibitor 0.943 CYP450 2C9 substrate Non-substrate 0.804 CYP450 2D6 substrate Non-substrate 0.8198 CYP450 3A4 substrate Non-substrate 0.5266 CYP450 1A2 substrate Non-inhibitor 0.8566 CYP450 2C9 inhibitor Non-inhibitor 0.8506 CYP450 2D6 inhibitor Non-inhibitor 0.8985 CYP450 2C19 inhibitor Non-inhibitor 0.8256 CYP450 3A4 inhibitor Non-inhibitor 0.9277 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9803 Ames test Non AMES toxic 0.664 Carcinogenicity Non-carcinogens 0.8185 Biodegradation Not ready biodegradable 0.9935 Rat acute toxicity 2.3215 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8235 hERG inhibition (predictor II) Non-inhibitor 0.8521
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0290000000-2dff5f2bf53fe03d85e3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0032-9610000000-c55922df81ce1a669b74 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1090000000-3ed6b2a2eded85c9363d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9670000000-b8796161ee6ca176c958 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-5bbe1eda1a80a2a59226 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9150000000-8be74c8392108874911b 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]- 130.6009 predictedDeepCCS 1.0 (2019) [M+H]+ 134.25824 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.64418 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Involved in the biosynthesis of isopentenyl diphosphate (IPP) and dimethylallyl diphosphate (DMAPP), two major building blocks of isoprenoid compounds. Catalyzes the conversion of 4-diphosphocytidyl-2-C-methyl-D-erythritol 2-phosphate (CDP-ME2P) to 2-C-methyl-D-erythritol 2,4-cyclodiphosphate (ME-CPP) with a corresponding release of cytidine 5-monophosphate (CMP).
- Specific Function
- 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase activity
- Gene Name
- ispF
- Uniprot ID
- P62619
- Uniprot Name
- 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
- Molecular Weight
- 16897.37 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52