BTRX-246040
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- BTRX-246040
- DrugBank Accession Number
- DB16048
- Background
BTRX-246040 is under investigation in clinical trial NCT03193398 (BTRX-246040 Administered Once Daily to Patients With Major Depressive Disorder).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 480.96
Monoisotopic: 480.1198312 - Chemical Formula
- C22H23ClF2N4O2S
- Synonyms
- Not Available
- External IDs
- BTRX-246040
- J3.309.394B
- LY-2940094
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4I67US2V8Q
- CAS number
- 1307245-86-8
- InChI Key
- NKQHBJNRBKHUQR-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3
- IUPAC Name
- {2-[4-({2'-chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-yl}methyl)-3-methyl-1H-pyrazol-1-yl]pyridin-3-yl}methanol
- SMILES
- CC1=NN(C=C1CN1CCC2(CC1)OCC(F)(F)C1=C2SC(Cl)=C1)C1=NC=CC=C1CO
References
- General References
- Not Available
- External Links
- ChemSpider
- 34248711
- ChEMBL
- CHEMBL3304244
- ZINC
- ZINC000117173324
- Wikipedia
- BTRX-246040
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Alcohol Dependency 1 2 Completed Treatment Major Depressive Disorder (MDD) 2 2 Completed Treatment Motor Skills Disorders / Parkinson's Disease (PD) 1 2 Not Yet Recruiting Basic Science Anxiety Disorders / Major Depressive Disorder (MDD) 1 1 Completed Other Depression 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 0.0172 mg/mL ALOGPS logP 3.29 ALOGPS logP 3.49 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 14.92 Chemaxon pKa (Strongest Basic) 7.97 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.41 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 119.58 m3·mol-1 Chemaxon Polarizability 48.13 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No 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 splash10-001i-0000900000-0e64c13fd40a21fa1972 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-ec6d5ca121c6a3013914 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-1d4d9609f50c2f78d0f0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5a-0369700000-6c6b84d7e7b5892a7a5a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dj-0009400000-ec65cd5d4f3324447b9b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00dj-0009100000-2f4bb31d15b323b6b10d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at December 15, 2020 18:03 / Updated at December 20, 2020 03:35