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ILS-920

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Data Packages
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Identification

Generic Name
ILS-920
DrugBank Accession Number
DB15422
Background

ILS-920 is under investigation in clinical trial NCT00827190 (Study Evaluating Single Ascending Doses Of ILS-920).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 1023.315
Monoisotopic: 1022.607905457
Chemical Formula
C57H86N2O14
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
F2D5P81X82
CAS number
892494-07-4
InChI Key
WZFNBQBUDJACCD-AYNOCWQQSA-N
InChI
InChI=1S/C57H86N2O14/c1-33-26-37(5)51(62)53(70-10)52(63)38(6)27-34(2)47(61)32-49(35(3)28-40-20-24-46(60)50(30-40)69-9)71-56(66)45-18-14-15-25-58(45)55(65)54(64)57(67)39(7)19-21-42(72-57)31-48(68-8)36(4)29-43-22-23-44(33)59(73-43)41-16-12-11-13-17-41/h11-13,16-17,27,29,33-35,37,39-40,42-46,48-50,52-53,60,63,67H,14-15,18-26,28,30-32H2,1-10H3/b36-29-,38-27-/t33-,34+,35+,37+,39+,40-,42-,43+,44-,45-,46+,48-,49-,50+,52+,53-,57+/m0/s1
IUPAC Name
(1R,2E,4S,6S,9R,10R,18S,21S,24R,25E,27R,28R,30R,32S,33S)-10,27-dihydroxy-21-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-4,28-dimethoxy-3,9,24,26,30,32-hexamethyl-34-phenyl-20,35,38-trioxa-13,34-diazatetracyclo[31.2.2.1^{6,10}.0^{13,18}]octatriaconta-2,25-diene-11,12,19,23,29-pentone
SMILES
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)[C@@H]3CC[C@@H](ON3C3=CC=CC=C3)\C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O

References

General References
Not Available
ChemSpider
75531297

Clinical Trials

Clinical Trials
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1CompletedTreatmentAcute Ischemic Stroke1somestatusstop reasonjust information to hide

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00237 mg/mLALOGPS
logP5.17ALOGPS
logP8.76Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)9.96Chemaxon
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area207.9 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity286.35 m3·mol-1Chemaxon
Polarizability111.78 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-1000000009-fea73e317f2f0ea638df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-63c24f9ee736daea1c57
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05i0-2000000009-10cbd2a75bdc0bd7b42d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000004-54fa72b022f2f260241d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00vu-0400000019-735c126227928fcd68f0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v6s-2000000096-288122739101760e42c4
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:28 / Updated at June 12, 2020 16:53