Identification
- Generic Name
- Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane
- DrugBank Accession Number
- DB07579
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane (DB07579)
- Weight
- Average: 436.37
Monoisotopic: 436.132924221 - Chemical Formula
- C16H24N2O12
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism USerum amyloid P-component Not Available Humans - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HAVIIPIIAVTNFO-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)
- IUPAC Name
- 5-({[2-({[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}amino)ethyl]carbamoyl}oxy)-2-methyl-1,3-dioxane-2-carboxylic acid
- SMILES
- CC1(OCC(CO1)OC(=O)NCCNC(=O)OC1COC(C)(OC1)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369593
- PubChem Substance
- 99444050
- ChemSpider
- 3572112
- ZINC
- ZINC000016051760
- PDBe Ligand
- CPJ
- PDB Entries
- 2a3w / 2a3y
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 logP -0.24 Chemaxon pKa (Strongest Acidic) 2.62 Chemaxon pKa (Strongest Basic) -3.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 188.18 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 91.57 m3·mol-1 Chemaxon Polarizability 39.98 Å3 Chemaxon Number of Rings 2 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 - 0.9107 Blood Brain Barrier - 0.5838 Caco-2 permeable - 0.6858 P-glycoprotein substrate Substrate 0.8036 P-glycoprotein inhibitor I Non-inhibitor 0.6732 P-glycoprotein inhibitor II Non-inhibitor 0.9015 Renal organic cation transporter Non-inhibitor 0.8214 CYP450 2C9 substrate Non-substrate 0.8193 CYP450 2D6 substrate Non-substrate 0.8098 CYP450 3A4 substrate Non-substrate 0.5216 CYP450 1A2 substrate Non-inhibitor 0.8899 CYP450 2C9 inhibitor Non-inhibitor 0.8973 CYP450 2D6 inhibitor Non-inhibitor 0.8691 CYP450 2C19 inhibitor Non-inhibitor 0.9101 CYP450 3A4 inhibitor Non-inhibitor 0.8645 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9522 Ames test Non AMES toxic 0.7528 Carcinogenicity Non-carcinogens 0.9168 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4190 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9768 hERG inhibition (predictor II) Non-inhibitor 0.6991
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Virion binding
- Specific Function
- Can interact with DNA and histones and may scavenge nuclear material released from damaged circulating cells. May also function as a calcium-dependent lectin.
- Gene Name
- APCS
- Uniprot ID
- P02743
- Uniprot Name
- Serum amyloid P-component
- Molecular Weight
- 25386.92 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]
Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52