Ceralifimod
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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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 9677798
- BindingDB
- 50250631
- ChEMBL
- CHEMBL4093489
- ZINC
- ZINC000043130789
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Treatment Multiple Sclerosis 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
Property Value Source Water Solubility 0.00475 mg/mL ALOGPS logP 4.7 ALOGPS logP 2.7 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 3.05 Chemaxon pKa (Strongest Basic) 8.66 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 59 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 127.38 m3·mol-1 Chemaxon Polarizability 51.03 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0624900000-22f95d41f98e49248e38 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-3945400000-eed65b6fcf5c1af9c51f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-8629200000-fe2bc059a9a8c9e2a515 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-0494100000-7c5e87a4afab3592c47d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ri-0901200000-eb2d57b2be29fba3ec12 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0911100000-20d4df2eed25dd899b27 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at December 15, 2020 18:13 / Updated at February 21, 2021 18:55