NAV

Modified Acarbose Hexasaccharide

Identification

Generic Name
Modified Acarbose Hexasaccharide
DrugBank Accession Number
DB03617
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 937.8872
Monoisotopic: 937.363831193
Chemical Formula
C37H63NO26
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
YXELUDMUQSCWQW-HCVSURSQSA-N
InChI
InChI=1S/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/t8-,9-,10-,12+,13-,14-,15-,16-,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m1/s1
IUPAC Name
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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,6R)-4,5,6-trihydroxy-2-methyloxan-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
SMILES
[H][C@]1(C)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O[C@]3([H])C(CO)=C[C@]([H])(N[C@]4([H])[C@@]([H])(C)O[C@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@]([H])(O[C@]6([H])[C@@]([H])(C)O[C@@]([H])(O)[C@]([H])(O)[C@@]6([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
449600
PubChem Substance
46506685
ChemSpider
396078
ZINC
ZINC000263621316
PDBe Ligand
ABC
PDB Entries
7taa

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 Solubility71.1 mg/mLALOGPS
logP-2.2ALOGPS
logP-9.1Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)11.18Chemaxon
pKa (Strongest Basic)7.33Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count27Chemaxon
Hydrogen Donor Count18Chemaxon
Polar Surface Area439.01 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity199.34 m3·mol-1Chemaxon
Polarizability91.37 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9273
Blood Brain Barrier-0.9824
Caco-2 permeable-0.6831
P-glycoprotein substrateSubstrate0.5173
P-glycoprotein inhibitor IInhibitor0.5976
P-glycoprotein inhibitor IINon-inhibitor0.7661
Renal organic cation transporterNon-inhibitor0.8893
CYP450 2C9 substrateNon-substrate0.7631
CYP450 2D6 substrateNon-substrate0.8538
CYP450 3A4 substrateSubstrate0.5185
CYP450 1A2 substrateNon-inhibitor0.897
CYP450 2C9 inhibitorNon-inhibitor0.8796
CYP450 2D6 inhibitorNon-inhibitor0.8641
CYP450 2C19 inhibitorNon-inhibitor0.8373
CYP450 3A4 inhibitorNon-inhibitor0.9351
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7027
Ames testNon AMES toxic0.8363
CarcinogenicityNon-carcinogens0.9402
BiodegradationNot ready biodegradable0.8989
Rat acute toxicity1.7754 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8656
hERG inhibition (predictor II)Non-inhibitor0.8334
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, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0200001109-6377e828c9a486c8d58b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00du-0400004908-b54dce22d00b29a3a554
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-0902804616-5d15d2612c9be49f5bc7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01pa-1901003238-2299471532781534c735
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002k-1911213322-cc50c9960afd705d6a3b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-0522209405-516583c9b1012e5e58c9
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

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