NAV

Ruboxistaurin

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

Identification

Generic Name
Ruboxistaurin
DrugBank Accession Number
DB11829
Background

Ruboxistaurin has been investigated for the basic science of Type 2 Diabetes Mellitus and Type 1 Diabetes Mellitus.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 468.5469
Monoisotopic: 468.216140782
Chemical Formula
C28H28N4O3
Synonyms
  • Ruboxistaurin
External IDs
  • LY 333531
  • LY-333531
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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

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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Ruboxistaurin hydrochloride6496V4OCZN169939-93-9NYQIEYDJYFVLPO-FERBBOLQSA-N
Ruboxistaurin mesylate6V860VW8AO192050-59-2DUHQBKLTAVUXFF-FERBBOLQSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Macrolactams
Sub Class
Not Available
Direct Parent
Macrolactams
Alternative Parents
Indoles / Maleimides / Benzenoids / Pyrrolines / Pyrroles / Dicarboximides / N-unsubstituted carboxylic acid imides / Heteroaromatic compounds / Trialkylamines / Amino acids and derivatives
show 7 more
Substituents
Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted / Dialkyl ether
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
721809WQCP
CAS number
169939-94-0
InChI Key
ZCBUQCWBWNUWSU-SFHVURJKSA-N
InChI
InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
IUPAC Name
(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1^{7,14}.0^{2,6}.0^{8,13}.0^{22,27}]nonacosa-1(28),2(6),7(29),8(13),9,11,22(27),23,25-nonaene-3,5-dione
SMILES
CN(C)C[C@@H]1CCN2C=C(C3=C2C=CC=C3)C2=C(C(=O)NC2=O)C2=CN(CCO1)C1=C2C=CC=C1

References

General References
Not Available
PubChem Compound
153999
PubChem Substance
347828175
ChemSpider
135727
BindingDB
50128281
ChEMBL
CHEMBL91829
ZINC
ZINC000003812168
PDBe Ligand
LY4
Wikipedia
Ruboxistaurin
PDB Entries
1uu3 / 2j2i

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentDiabetes Mellitus, Insulin Dependent / Diabetes Mellitus, Noninsulin Dependent / Diabetic Neuropathies2
3CompletedTreatmentDiabetes Mellitus / Diabetic Neuropathies1
3CompletedTreatmentDiabetic Macular Edema (DME)1
3CompletedTreatmentDiabetic Retinopathy (DR)3
3CompletedTreatmentType 1 Diabetes Mellitus1

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 Solubility0.0475 mg/mLALOGPS
logP3.66ALOGPS
logP2.98Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)9.76Chemaxon
pKa (Strongest Basic)8.75Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area68.5 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity135.85 m3·mol-1Chemaxon
Polarizability51.16 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-014i-0000900000-53451b5799b2a1ea4edc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-7000900000-02e8f7ce1cbaa65ef2d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-ee2fe5b11d5549166be8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-7b2afa13bd81fb2fa037
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2009600000-3d7bc226718349fee000
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fu-2005900000-7cf6bb44154893667b42
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-222.427363
predicted
DarkChem Lite v0.1.0
[M-H]-200.79472
predicted
DeepCCS 1.0 (2019)
[M+H]+221.919263
predicted
DarkChem Lite v0.1.0
[M+H]+203.19029
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.723563
predicted
DarkChem Lite v0.1.0
[M+Na]+209.66347
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:51 / Updated at February 21, 2021 18:53