NAV

Lubazodone

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

Identification

Generic Name
Lubazodone
DrugBank Accession Number
DB09196
Background

Lubazodone (YM-992, YM-35,995) is an arylpiperazine antidepressant which was being developed as a treatment for depression and obsessive compulsive disorder, and reached phase II clinical trials, but was discontinued. It acts as a serotonin reuptake inhibitor and 5-HT2A receptor antagonist.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 251.301
Monoisotopic: 251.132156987
Chemical Formula
C14H18FNO2
Synonyms
  • Lubazodone
External IDs
  • YM-35,995
  • YM-992
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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.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Lubazodone hydrochloride2KT2C544LR161178-10-5HWEMEKZYQCJVEZ-PPHPATTJSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Indanes
Sub Class
Not Available
Direct Parent
Indanes
Alternative Parents
Alkyl aryl ethers / Morpholines / Aryl fluorides / Oxacyclic compounds / Dialkylamines / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Organofluorides / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Amine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Dialkyl ether / Ether / Hydrocarbon derivative / Indane
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
850TB2B172
CAS number
161178-07-0
InChI Key
HTODIQZHVCHVGM-JTQLQIEISA-N
InChI
InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
IUPAC Name
(2S)-2-{[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]methyl}morpholine
SMILES
[H]N1CCO[C@H](COC2=C3CCCC3=C(F)C=C2)C1

References

General References
Not Available
PubChem Compound
157919
PubChem Substance
310265104
ChemSpider
138947
BindingDB
50313284
ChEMBL
CHEMBL1080884
Wikipedia
Lubazodone

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.45 mg/mLALOGPS
logP1.85ALOGPS
logP2.44Chemaxon
logS-2.8ALOGPS
pKa (Strongest Basic)8.19Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area30.49 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity67.09 m3·mol-1Chemaxon
Polarizability26.66 Å3Chemaxon
Number of Rings3Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f6x-9640000000-9bc4100e3028a92fb6c2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-4b190dfd5d8a2e4ec905
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-3980000000-558e163c0419d334d1c0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0390000000-3e552128502751b78f27
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gc0-9840000000-f454037bbd734b2dfaad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pc3-9610000000-55f702abd8e108572e0b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-1910000000-5d2f6811107d2882e5f6
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]-162.03563
predicted
DeepCCS 1.0 (2019)
[M+H]+164.39363
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.92397
predicted
DeepCCS 1.0 (2019)

Drug created at October 16, 2015 21:32 / Updated at February 21, 2021 18:52