Ceralifimod

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

Identification

Generic Name
Ceralifimod
DrugBank Accession Number
DB16123
Background

Ceralifimod is under investigation in clinical trial NCT01226745 (Phase 2 Extension Trial in Patients With Relapsing-remitting Multiple Sclerosis (RRMS)).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 435.564
Monoisotopic: 435.240958547
Chemical Formula
C27H33NO4
Synonyms
  • Ceralifimod

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
BZ2O8A84A4
CAS number
891859-12-4
InChI Key
QDDQIPUKAXBMBX-UHFFFAOYSA-N
InChI
InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
IUPAC Name
1-({6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl}methyl)azetidine-3-carboxylic acid
SMILES
CCCC1=CC=C(COC2=CC3=C(C=C2)C(C)=C(CN2CC(C2)C(O)=O)CC3)C(OC)=C1

References

General References
Not Available
ChemSpider
9677798
BindingDB
50250631
ChEMBL
CHEMBL4093489
ZINC
ZINC000043130789

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentMultiple Sclerosis1

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 Solubility0.00475 mg/mLALOGPS
logP4.7ALOGPS
logP2.7Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)3.05Chemaxon
pKa (Strongest Basic)8.66Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area59 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity127.38 m3·mol-1Chemaxon
Polarizability51.03 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0079-0624900000-22f95d41f98e49248e38
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-3945400000-eed65b6fcf5c1af9c51f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-8629200000-fe2bc059a9a8c9e2a515
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-0494100000-7c5e87a4afab3592c47d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ri-0901200000-eb2d57b2be29fba3ec12
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0911100000-20d4df2eed25dd899b27
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 18:13 / Updated at February 21, 2021 18:55