Ruboxistaurin

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

Identification

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Name
Ruboxistaurin
Accession Number
DB11829
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Ruboxistaurin Hydrochloride6496V4OCZN169939-93-9NYQIEYDJYFVLPO-FERBBOLQSA-N
Ruboxistaurin Mesylate6V860VW8AO192050-59-2DUHQBKLTAVUXFF-FERBBOLQSA-N
Categories
UNII
721809WQCP
CAS number
169939-94-0
Weight
Average: 468.5469
Monoisotopic: 468.216140782
Chemical Formula
C28H28N4O3
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]-3-hydroxy-17-oxa-4,14,21-triazahexacyclo[19.6.1.1⁷,¹⁴.0²,⁶.0⁸,¹³.0²²,²⁷]nonacosa-1(28),2(6),3,7(29),8,10,12,22,24,26-decaen-5-one
SMILES
[H][C@@]1(CN(C)C)CCN2C=C(C3=CC=CC=C23)C2=C(C(=O)N=C2O)C2=CN(CCO1)C1=CC=CC=C21

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
153999
PubChem Substance
347828175
ChemSpider
135727
BindingDB
50128281
ChEMBL
CHEMBL91829
HET
LY4
Wikipedia
Ruboxistaurin
PDB Entries
1uu3 / 2j2i

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentDiabetes Mellitus (DM)1
1, 2RecruitingTreatmentHeart Failure1
2CompletedTreatmentDiabetes Mellitus (DM)1
2CompletedTreatmentDiabetic Neuropathies1
2, 3CompletedBasic ScienceType 1 Insulin-Dependent Diabetes Mellitus / Type 2 Diabetes Mellitus1
3CompletedTreatmentDiabetes Mellitus (DM) / Diabetic Neuropathies1
3CompletedTreatmentDiabetes Mellitus, Insulin-Dependent / Diabetes Mellitus, Non-Insulin-Dependent / Diabetic Neuropathies2
3CompletedTreatmentDiabetic Macular Edema (DME)1
3CompletedTreatmentRetinopathy, Diabetic3
3CompletedTreatmentType 1 Insulin-Dependent 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 Solubility0.0337 mg/mLALOGPS
logP3.4ALOGPS
logP1.81ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.03ChemAxon
pKa (Strongest Basic)8.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.99 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity136.17 m3·mol-1ChemAxon
Polarizability52.17 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/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

Taxonomy

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
Macrolactam / Indole / Indole or derivatives / Maleimide / Benzenoid / Carboxylic acid imide / Dicarboximide / Carboxylic acid imide, n-unsubstituted / Pyrrole / Pyrroline
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:51 / Updated on June 04, 2019 07:27