NAV

2c-Methyl-D-Erythritol 2,4-Cyclodiphosphate

Identification

Generic Name
2c-Methyl-D-Erythritol 2,4-Cyclodiphosphate
DrugBank Accession Number
DB03961
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
Weight
Average: 278.0909
Monoisotopic: 277.995655006
Chemical Formula
C5H12O9P2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 byClassyfire
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/二级醇/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

一般References
Not Available
KEGG Compound
C11453
PubChem Compound
126747
PubChem Substance
46507462
ChemSpider
112576
ChEBI
18425
ZINC
ZINC000008419115
PDBe Ligand
CDI
PDB Entries
1h48/1jy8/1knj/4g9p/4s38

Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count

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
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

质量规范(NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01ti-6980000000-2910078abdb147fc13f7
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00ea-4910000000-25d3520582e8fc1a1eee
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9200000000-9aca2f6aa5f425257fca
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0390000000-1b1435063fd721a5b41e
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01u3-9440000000-28575060d57d85ca486c
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9430000000-7e6056ba6fc2cfd9c792

Targets

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Details 1.2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
Metal ion binding
Specific 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-diphosphocytidy...
Gene Name
ispF
Uniprot ID
P62619
Uniprot Name
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
分子量
16897.37 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52