BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE
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Identification
- Generic Name
- BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE
- DrugBank Accession Number
- DB07580
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 462.4052
Monoisotopic: 462.148574306 - Chemical Formula
- C18H26N2O12
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
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
- GNQQJZKGGHOMBD-RDAHUFKRSA-N
- InChI
- InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17+,18+
- IUPAC Name
- (2s,5s)-2-methyl-5-[4-({[(2s,5s)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)piperazine-1-carbonyloxy]-1,3-dioxane-2-carboxylic acid
- SMILES
- [H][C@@]1(CO[C@](C)(OC1)C(O)=O)OC(=O)N1CCN(CC1)C(=O)O[C@@]1([H])CO[C@](C)(OC1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369594
- PubChem Substance
- 99444051
- ZINC
- ZINC000100035677
- PDBe Ligand
- CPK
- PDB Entries
- 2a3x
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 18.3 mg/mL ALOGPS logP -0.88 ALOGPS logP 0.031 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 2.62 Chemaxon pKa (Strongest Basic) -3.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 170.6 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 99.39 m3·mol-1 Chemaxon Polarizability 43.81 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7256 Blood Brain Barrier + 0.7517 Caco-2 permeable - 0.5918 P-glycoprotein substrate Substrate 0.8376 P-glycoprotein inhibitor I Inhibitor 0.6042 P-glycoprotein inhibitor II Non-inhibitor 0.9599 Renal organic cation transporter Non-inhibitor 0.7057 CYP450 2C9 substrate Non-substrate 0.8558 CYP450 2D6 substrate Non-substrate 0.8423 CYP450 3A4 substrate Substrate 0.5822 CYP450 1A2 substrate Non-inhibitor 0.9033 CYP450 2C9 inhibitor Non-inhibitor 0.8485 CYP450 2D6 inhibitor Non-inhibitor 0.9513 CYP450 2C19 inhibitor Non-inhibitor 0.8606 CYP450 3A4 inhibitor Non-inhibitor 0.9138 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9677 Ames test Non AMES toxic 0.7346 Carcinogenicity Non-carcinogens 0.9286 Biodegradation Not ready biodegradable 0.9939 Rat acute toxicity 2.3911 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9683 hERG inhibition (predictor II) Non-inhibitor 0.6454
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0w2a-3902400000-fb21e12d9b4f8f564828 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-02t9-0314900000-b2b8bd2a38d851fd0492 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ita-0019600000-5abfa1099679a7d053ae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0abl-8009000000-32a95be1a229dfb2d289 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0139100000-73e7bbe628a006351a1b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-2925000000-65965f3c75bc049a51ef 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]- 187.61324 predictedDeepCCS 1.0 (2019) [M+H]+ 190.43854 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.75551 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerum amyloid P-component
- 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