BTRX-246040

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 rates
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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
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
ChemSpider
34248711
ChEMBL
CHEMBL3304244
ZINC
ZINC000117173324
Wikipedia
BTRX-246040

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAlcohol Dependency1
2CompletedTreatmentMajor Depressive Disorder (MDD)2
2CompletedTreatmentMotor Skills Disorders / Parkinson's Disease (PD)1
2Not Yet RecruitingBasic ScienceAnxiety Disorders / Major Depressive Disorder (MDD)1
1CompletedOtherDepression1

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 Solubility0.0172 mg/mLALOGPS
logP3.29ALOGPS
logP3.49Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.92Chemaxon
pKa (Strongest Basic)7.97Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.41 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity119.58 m3·mol-1Chemaxon
Polarizability48.13 Å3Chemaxon
Number of Rings5Chemaxon
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/MSsplash10-001i-0000900000-0e64c13fd40a21fa1972
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000900000-ec6d5ca121c6a3013914
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-1d4d9609f50c2f78d0f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5a-0369700000-6c6b84d7e7b5892a7a5a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-0009400000-ec65cd5d4f3324447b9b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-0009100000-2f4bb31d15b323b6b10d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:03 / Updated at December 20, 2020 03:35