NAV

Cenerimod

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

Identification

Generic Name
Cenerimod
DrugBank Accession Number
DB12705
Background

Cenerimod has been used in trials studying the treatment of Systemic Lupus Erythematosus.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 453.539
Monoisotopic: 453.22637111
Chemical Formula
C25H31N3O5
Synonyms
  • Cenerimod
External IDs
  • ACT-334441
  • ACT334441
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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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Oxadiazoles
Direct Parent
Phenyloxadiazoles
Alternative Parents
Phenoxy compounds / Phenol ethers / Toluenes / Alkyl aryl ethers / Pyridines and derivatives / Heteroaromatic compounds / Secondary alcohols / 1,2-diols / Oxacyclic compounds / Azacyclic compounds
show 3 more
Substituents
1,2-diol / Alcohol / Alkyl aryl ether / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Y333RS1786
CAS number
1262414-04-9
InChI Key
KJKKMMMRWISKRF-FQEVSTJZSA-N
InChI
InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1
IUPAC Name
(2S)-3-{4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy}propane-1,2-diol
SMILES
CCC1=CC(=CC(C)=C1OC[C@@H](O)CO)C1=NOC(=N1)C1=CC(=NC(OC)=C1)C1CCCC1

References

General References
Not Available
PubChem Compound
49871973
PubChem Substance
347828903
ChemSpider
52084350
ZINC
ZINC000167253016
PDBe Ligand
JER
PDB Entries
7evz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3RecruitingTreatmentSystemic Lupus Erythematosus2
2CompletedTreatmentSystemic Lupus Erythematosus1
1CompletedOtherHealthy Volunteers (HV)2
1CompletedOtherHealthy Volunteers (HV) / Impaired Renal Function1
1CompletedTreatmentHealthy Volunteers (HV)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
PropertyValueSource
Water Solubility0.0744 mg/mLALOGPS
logP3.98ALOGPS
logP5.05Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)13.62Chemaxon
pKa (Strongest Basic)0.62Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area110.73 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity146.4 m3·mol-1Chemaxon
Polarizability51.94 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-00lr-3007900000-ee8c2115b5e1ed0d1e2a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-1009100000-b007ec59634872d37f12
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-3009000000-6a84f87299a5b4bc55a8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6s-9006000000-15abf9db65ba04ea5f1f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-9107100000-720b0a765f0e1d14ad51
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06tu-5419000000-b6579d4a0eb23b39146b
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]-210.84993
predicted
DeepCCS 1.0 (2019)
[M+H]+213.2455
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.158
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:41 / Updated at February 21, 2021 18:53