Dasolampanel etibutil

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
Dasolampanel etibutil
Accession Number
DB12049
Type
Small Molecule
Groups
Investigational
Description

Dasolampanel etibutil has been used in trials studying the treatment of Diabetic Neuropathy, Painful.

Structure
Thumb
Synonyms
Not Available
External IDs
LY-545694 / LY545694
Categories
UNII
M7BFC308LR
CAS number
503291-52-9
Weight
Average: 461.99
Monoisotopic: 461.2193676
Chemical Formula
C23H32ClN5O3
InChI Key
HPBRMCFZIGUGTK-ZMMAXQRCSA-N
InChI
InChI=1S/C23H32ClN5O3/c1-3-14(4-2)13-31-23(30)19-11-16-10-17(9-8-15(16)12-25-19)32-20-7-5-6-18(24)21(20)22-26-28-29-27-22/h5-7,14-17,19,25H,3-4,8-13H2,1-2H3,(H,26,27,28,29)/t15-,16+,17-,19-/m0/s1
IUPAC Name
2-ethylbutyl (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]-decahydroisoquinoline-3-carboxylate
SMILES
CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)OC1=CC=CC(Cl)=C1C1=NN=NN1

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
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

References

General References
Not Available
External Links
PubChem Compound
53307207
PubChem Substance
347828360
ChemSpider
28528993
ChEMBL
CHEMBL2107328
ZINC
ZINC000038381027

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentDiabetic Neuropathy, Painful1
2CompletedTreatmentOsteoarthritis Knee Pain1

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 Solubility0.00895 mg/mLALOGPS
logP4.24ALOGPS
logP2.79ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.93ChemAxon
pKa (Strongest Basic)6.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.02 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity134.9 m3·mol-1ChemAxon
Polarizability49.25 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
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/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 alpha amino acid esters. These are ester derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid esters
Alternative Parents
Phenyltetrazoles and derivatives / Piperidinecarboxylic acids / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Chlorobenzenes / Aryl chlorides / Heteroaromatic compounds / Carboxylic acid esters / Dialkylamines
show 6 more
Substituents
Alpha-amino acid ester / Phenyltetrazole / Piperidinecarboxylic acid / Phenoxy compound / Phenol ether / Alkyl aryl ether / Halobenzene / Chlorobenzene / Aryl chloride / Aryl halide
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:15 / Updated on February 06, 2020 13:18