Modified Acarbose Pentasaccharide
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Identification
- Generic Name
- Modified Acarbose Pentasaccharide
- DrugBank Accession Number
- DB04439
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 791.746
Monoisotopic: 791.305922385 - Chemical Formula
- C31H53NO22
- 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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U4-alpha-glucanotransferase Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) - 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
- QWNATFSCUHKKDP-WYKVUHPSSA-N
- InChI
- InChI=1S/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3/t7-,8-,10+,11-,12-,13-,14-,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1
- IUPAC Name
- (2R,3R,4S,5S,6R)-2-{[(1R,4S,5S,6R)-4-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]amino}-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy}-6-methyloxane-3,4,5-triol
- SMILES
- [H][C@]1(C)O[C@]([H])(O[C@]2([H])C(CO)=C[C@]([H])(N[C@]3([H])[C@@]([H])(C)O[C@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447014
- PubChem Substance
- 46508537
- ChemSpider
- 394226
- ZINC
- ZINC000263620958
- PDBe Ligand
- ACG
- PDB Entries
- 1lwj
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 89.9 mg/mL ALOGPS logP -2.4 ALOGPS logP -8.3 Chemaxon logS -0.94 ALOGPS pKa (Strongest Acidic) 11.2 Chemaxon pKa (Strongest Basic) 7.33 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 23 Chemaxon Hydrogen Donor Count 16 Chemaxon Polar Surface Area 380.09 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 168.47 m3·mol-1 Chemaxon Polarizability 76.69 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.921 Blood Brain Barrier - 0.9778 Caco-2 permeable - 0.6802 P-glycoprotein substrate Substrate 0.5228 P-glycoprotein inhibitor I Inhibitor 0.5304 P-glycoprotein inhibitor II Non-inhibitor 0.848 Renal organic cation transporter Non-inhibitor 0.8758 CYP450 2C9 substrate Non-substrate 0.7748 CYP450 2D6 substrate Non-substrate 0.8571 CYP450 3A4 substrate Non-substrate 0.5177 CYP450 1A2 substrate Non-inhibitor 0.881 CYP450 2C9 inhibitor Non-inhibitor 0.8844 CYP450 2D6 inhibitor Non-inhibitor 0.8711 CYP450 2C19 inhibitor Non-inhibitor 0.8257 CYP450 3A4 inhibitor Non-inhibitor 0.9608 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6828 Ames test Non AMES toxic 0.8147 Carcinogenicity Non-carcinogens 0.9479 Biodegradation Not ready biodegradable 0.8404 Rat acute toxicity 1.6791 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8744 hERG inhibition (predictor II) Non-inhibitor 0.8236
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. Details4-alpha-glucanotransferase
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- mgtA
- Uniprot ID
- P80099
- Uniprot Name
- 4-alpha-glucanotransferase
- Molecular Weight
- 51842.69 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52