NAV

Modified Acarbose Pentasaccharide

Identification

Generic Name
Modified Acarbose Pentasaccharide
DrugBank Accession Number
DB04439
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 791.746
Monoisotopic: 791.305922385
Chemical Formula
C31H53NO22
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U4-alpha-glucanotransferaseNot AvailableThermotoga 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
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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
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
PubChem Compound
447014
PubChem Substance
46508537
ChemSpider
394226
ZINC
ZINC000263620958
PDBe Ligand
ACG
PDB Entries
1lwj

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 Solubility89.9 mg/mLALOGPS
logP-2.4ALOGPS
logP-8.3Chemaxon
logS-0.94ALOGPS
pKa (Strongest Acidic)11.2Chemaxon
pKa (Strongest Basic)7.33Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count23Chemaxon
Hydrogen Donor Count16Chemaxon
Polar Surface Area380.09 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity168.47 m3·mol-1Chemaxon
Polarizability76.69 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.921
Blood Brain Barrier-0.9778
Caco-2 permeable-0.6802
P-glycoprotein substrateSubstrate0.5228
P-glycoprotein inhibitor IInhibitor0.5304
P-glycoprotein inhibitor IINon-inhibitor0.848
Renal organic cation transporterNon-inhibitor0.8758
CYP450 2C9 substrateNon-substrate0.7748
CYP450 2D6 substrateNon-substrate0.8571
CYP450 3A4 substrateNon-substrate0.5177
CYP450 1A2 substrateNon-inhibitor0.881
CYP450 2C9 inhibitorNon-inhibitor0.8844
CYP450 2D6 inhibitorNon-inhibitor0.8711
CYP450 2C19 inhibitorNon-inhibitor0.8257
CYP450 3A4 inhibitorNon-inhibitor0.9608
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6828
Ames testNon AMES toxic0.8147
CarcinogenicityNon-carcinogens0.9479
BiodegradationNot ready biodegradable0.8404
Rat acute toxicity1.6791 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8744
hERG inhibition (predictor II)Non-inhibitor0.8236
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/MSsplash10-01xx-0100409800-ee926362918289940d9c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000004900-3e6d8342162371eff085
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-0108904300-5884c31c9df32da0284b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-1301203900-adc73946ce09297cf0a8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000e-1952520500-8514648c5136d7b0ca44
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1911002200-4c090dad2ac55f9e657b
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. 4-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52