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LX-2931

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

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Data Packages
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Identification

Generic Name
LX-2931
DrugBank Accession Number
DB06297
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 245.235
Monoisotopic: 245.101170595
Chemical Formula
C9H15N3O5
Synonyms
Not Available
External IDs
  • LX 2931
  • LX-3305
  • LX2931
  • LX3305
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Pharmacology

Indication

Investigated for use/treatment in rheumatoid arthritis, inflammatory disorders (unspecified), and autoimmune diseases.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ASphingosine-1-phosphate lyase 1
inhibitor
Humans
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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
C5AGI979T7
CAS number
948840-25-3
InChI Key
AMXVYJYMZLDINS-RSWLNLDNSA-N
InChI
InChI=1S/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,13-17H,3H2,1H3,(H,10,11)/b12-4+/t6-,7-,8-/m1/s1
IUPAC Name
(1R,2S,3R)-1-{2-[(1E)-1-(hydroxyimino)ethyl]-1H-imidazol-5-yl}butane-1,2,3,4-tetrol
SMILES
C\C(=N/O)C1=NC=C(N1)[C@@H](O)[C@H](O)[C@H](O)CO

References

General References
Not Available
ChemSpider
26628206
BindingDB
50018270
ChEMBL
CHEMBL1852164

Clinical Trials

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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2CompletedTreatmentRheumatoid Arthritis1somestatusstop reasonjust information to hide
1CompletedTreatmentRheumatoid Arthritis2somestatusstop reasonjust information to hide

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 Solubility14.8 mg/mLALOGPS
logP-1.7ALOGPS
logP-2.9Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)9.73Chemaxon
pKa (Strongest Basic)4.65Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area142.19 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity57.3 m3·mol-1Chemaxon
Polarizability23.96 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-03dj-0090000000-ebadb02eb95f44c5bb71
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1910000000-b18029193aa3c050f95e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ikj-3930000000-4f82b11d34532a1638d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06dr-4900000000-a60580653e2f0637658a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06rm-5900000000-e50fee2a0ac63a4d03bf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0076-9800000000-c07ba82e2cefaf42cd83
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Sphingosine-1-phosphate lyase 1
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Cleaves phosphorylated sphingoid bases (PSBs), such as sphingosine-1-phosphate, into fatty aldehydes and phosphoethanolamine. Elevates stress-induced ceramide production and apoptosis (PubMed:11018465, PubMed:14570870, PubMed:24809814, PubMed:28165339). Required for global lipid homeostasis in liver and cholesterol homeostasis in fibroblasts. Involved in the regulation of pro-inflammatory response and neutrophil trafficking. Modulates neuronal autophagy via phosphoethanolamine production which regulates accumulation of aggregate-prone proteins such as APP (By similarity). Seems to play a role in establishing neuronal contact sites and axonal maintenance (By similarity)
Specific Function
pyridoxal phosphate binding
Gene Name
SGPL1
Uniprot ID
O95470
Uniprot Name
Sphingosine-1-phosphate lyase 1
Molecular Weight
63523.265 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at March 19, 2008 16:23 / Updated at August 27, 2024 19:14