NAV

Xanomeline

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

Identification

Generic Name
Xanomeline
DrugBank Accession Number
DB15357
Background

Xanomeline is under investigation in clinical trial NCT02831231 (Pilot Study Comparing Effects of Xanomeline Alone to Xanomeline Plus Trospium).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 281.42
Monoisotopic: 281.156183547
Chemical Formula
C14H23N3OS
Synonyms
  • Xanomeline
External IDs
  • LY246708
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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.
DrugInteraction
Integrate drug-drug
interactions in your software
AcebutololThe risk or severity of adverse effects can be increased when Acebutolol is combined with Xanomeline.
AmbenoniumThe risk or severity of adverse effects can be increased when Ambenonium is combined with Xanomeline.
AmikacinThe therapeutic efficacy of Xanomeline can be decreased when used in combination with Amikacin.
AprotininThe risk or severity of adverse effects can be increased when Aprotinin is combined with Xanomeline.
AtenololThe risk or severity of adverse effects can be increased when Atenolol is combined with Xanomeline.
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
9ORI6L73CJ
CAS number
131986-45-3
InChI Key
JOLJIIDDOBNFHW-UHFFFAOYSA-N
InChI
InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
IUPAC Name
5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
SMILES
CCCCCCOC1=NSN=C1C1=CCCN(C)C1

References

General References
Not Available
KEGG Compound
C11767
ChemSpider
54797
BindingDB
50003359
ChEBI
10056
ChEMBL
CHEMBL21536
ZINC
ZINC000001532358
PDBe Ligand
XNO
Wikipedia
Xanomeline
PDB Entries
8fx5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentSchizophrenia1
3CompletedTreatmentSchizophrenia1
3CompletedTreatmentSchizophrenia / Schizophrenia; Psychosis2
3Enrolling by InvitationTreatmentSchizophrenia1
3RecruitingTreatmentSchizophrenia2

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 Solubility0.0758 mg/mLALOGPS
logP3.76ALOGPS
logP3.77Chemaxon
logS-3.6ALOGPS
pKa (Strongest Basic)6.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area38.25 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity81.73 m3·mol-1Chemaxon
Polarizability32.55 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0490000000-61a3285f3427d27d9bef
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-d1c1e40434e00f717487
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0940000000-91e3d116d67634964649
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2290000000-bcd2560ef9bd178d0978
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9730000000-28352c1764f8ddb38738
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-3900000000-8bee002b32f3f0231417
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]-170.6521015
predicted
DarkChem Lite v0.1.0
[M-H]-166.72626
predicted
DeepCCS 1.0 (2019)
[M+H]+171.6079015
predicted
DarkChem Lite v0.1.0
[M+H]+169.08424
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.1392015
predicted
DarkChem Lite v0.1.0
[M+Na]+176.32469
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 15:19 / Updated at February 21, 2021 18:55