Dasolampanel etibutil
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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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- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 53307207
- PubChem Substance
- 347828360
- ChemSpider
- 28528993
- ChEMBL
- CHEMBL2107328
- ZINC
- ZINC000038381027
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Osteoarthritis Knee Pain 1 2 Completed Treatment Painful 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
Property Value Source Water Solubility 0.00895 mg/mL ALOGPS logP 4.24 ALOGPS logP 2.79 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.93 Chemaxon pKa (Strongest Basic) 6.73 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 102.02 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 134.9 m3·mol-1 Chemaxon Polarizability 49.25 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0015900000-3e1b02c5e4b5e4fd3e92 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-3000900000-06d6ca2665e361fe7d60 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-1309700000-f3649ed022ed94d1a944 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-8009400000-e30d69291617aa416abc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-6900100000-099eaf95c6bc6b258404 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0012-3189100000-36b14d079950656d2bee Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.41624 predictedDeepCCS 1.0 (2019) [M+H]+ 194.81181 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.72435 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:15 / Updated at February 21, 2021 18:53