Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam
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Identification
- Generic Name
- Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam
- DrugBank Accession Number
- DB01922
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 516.4511
Monoisotopic: 516.180268364 - Chemical Formula
- C18H32N2O15
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPancreatic alpha-amylase 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- O-glycosyl compounds
- Alternative Parents
- Disaccharides / Tetrahydropyridines / Oxanes / Imidolactams / Secondary alcohols / Propargyl-type 1,3-dipolar organic compounds / Polyols / Oxacyclic compounds / Azacyclic compounds / Amidines show 4 more
- Substituents
- Acetal / Alcohol / Aliphatic heteromonocyclic compound / Amidine / Azacycle / Disaccharide / Hydrocarbon derivative / Hydropyridine / Imidolactam / O-glycosyl compound show 12 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- disaccharide derivative, glycoside, hydroxypiperidine, ketoxime (CHEBI:43712)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AHRWQUNEPBVNOT-IVJVVCOPSA-N
- InChI
- InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/m1/s1
- IUPAC Name
- (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4R,5S)-4,5-dihydroxy-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- SMILES
- [H][C@]1(CO)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O[C@]3([H])[C@@]([H])(CO)N=C(NO)[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
- 448828
- PubChem Substance
- 46508254
- ChemSpider
- 395512
- BindingDB
- 50120838
- ChEMBL
- CHEMBL1233953
- ZINC
- ZINC000064460049
- PDBe Ligand
- LAG
- PDB Entries
- 1u30
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 198.0 mg/mL ALOGPS logP -2.9 ALOGPS logP -6.9 Chemaxon logS -0.42 ALOGPS pKa (Strongest Acidic) 11.84 Chemaxon pKa (Strongest Basic) 5.36 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 12 Chemaxon Polar Surface Area 283.84 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 115.99 m3·mol-1 Chemaxon Polarizability 47.01 Å3 Chemaxon Number of Rings 3 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 - 0.8977 Blood Brain Barrier - 0.6805 Caco-2 permeable - 0.6757 P-glycoprotein substrate Substrate 0.5146 P-glycoprotein inhibitor I Non-inhibitor 0.7753 P-glycoprotein inhibitor II Non-inhibitor 0.9191 Renal organic cation transporter Non-inhibitor 0.8253 CYP450 2C9 substrate Non-substrate 0.8153 CYP450 2D6 substrate Non-substrate 0.8215 CYP450 3A4 substrate Non-substrate 0.5936 CYP450 1A2 substrate Non-inhibitor 0.8094 CYP450 2C9 inhibitor Non-inhibitor 0.8487 CYP450 2D6 inhibitor Non-inhibitor 0.841 CYP450 2C19 inhibitor Non-inhibitor 0.8162 CYP450 3A4 inhibitor Non-inhibitor 0.8888 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.947 Ames test Non AMES toxic 0.604 Carcinogenicity Non-carcinogens 0.9172 Biodegradation Not ready biodegradable 0.8554 Rat acute toxicity 2.2169 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9263 hERG inhibition (predictor II) Non-inhibitor 0.7456
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.64142 predictedDeepCCS 1.0 (2019) [M+H]+ 183.41194 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.51527 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPancreatic alpha-amylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Chloride ion binding
- Specific Function
- Not Available
- Gene Name
- AMY2A
- Uniprot ID
- P04746
- Uniprot Name
- Pancreatic alpha-amylase
- Molecular Weight
- 57706.51 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52