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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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPancreatic alpha-amylaseNot AvailableHumans
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/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
PubChem Compound
448828
PubChem Substance
46508254
ChemSpider
395512
BindingDB
50120838
ChEMBL
CHEMBL1233953
ZINC
ZINC000064460049
PDBe Ligand
LAG
PDB Entries
1u30

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility198.0 mg/mLALOGPS
logP-2.9ALOGPS
logP-6.9Chemaxon
logS-0.42ALOGPS
pKa (Strongest Acidic)11.84Chemaxon
pKa (Strongest Basic)5.36Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count17Chemaxon
Hydrogen Donor Count12Chemaxon
Polar Surface Area283.84 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity115.99 m3·mol-1Chemaxon
Polarizability47.01 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8977
Blood Brain Barrier-0.6805
Caco-2 permeable-0.6757
P-glycoprotein substrateSubstrate0.5146
P-glycoprotein inhibitor INon-inhibitor0.7753
P-glycoprotein inhibitor IINon-inhibitor0.9191
Renal organic cation transporterNon-inhibitor0.8253
CYP450 2C9 substrateNon-substrate0.8153
CYP450 2D6 substrateNon-substrate0.8215
CYP450 3A4 substrateNon-substrate0.5936
CYP450 1A2 substrateNon-inhibitor0.8094
CYP450 2C9 inhibitorNon-inhibitor0.8487
CYP450 2D6 inhibitorNon-inhibitor0.841
CYP450 2C19 inhibitorNon-inhibitor0.8162
CYP450 3A4 inhibitorNon-inhibitor0.8888
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.947
Ames testNon AMES toxic0.604
CarcinogenicityNon-carcinogens0.9172
BiodegradationNot ready biodegradable0.8554
Rat acute toxicity2.2169 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9263
hERG inhibition (predictor II)Non-inhibitor0.7456
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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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