Dasolampanel etibutil

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

Identification

Generic Name
Dasolampanel etibutil
DrugBank Accession Number
DB12049
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 461.99
Monoisotopic: 461.2193676
Chemical Formula
C23H32ClN5O3
Synonyms
  • Dasolampanel etibutil
External IDs
  • LY-545694
  • LY545694

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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Alkyl aryl ether / Alpha-amino acid ester / Amine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Carbonyl group
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
M7BFC308LR
CAS number
503291-52-9
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentOsteoarthritis Knee Pain1
2CompletedTreatmentPainful Diabetic Neuropathy (PDN)1

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/MSsplash10-03di-0015900000-3e1b02c5e4b5e4fd3e92
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3000900000-06d6ca2665e361fe7d60
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-1309700000-f3649ed022ed94d1a944
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-8009400000-e30d69291617aa416abc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-6900100000-099eaf95c6bc6b258404
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0012-3189100000-36b14d079950656d2bee
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]-192.41624
predicted
DeepCCS 1.0 (2019)
[M+H]+194.81181
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.72435
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:15 / Updated at February 21, 2021 18:53