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Cenerimod

CAT: 0926-MAC41404-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-MAC41404-02Size:100 mg
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CAS Number
1262414-04-9
MDL Number
MFCD30530772
Smiles
CCC1=C (C (=CC (=C1) C2=NOC (=N2) C3=CC (=NC (=C3) OC) C4CCCC4) C) OC[C@H] (CO) O
Molecular Formula
C25H31N3O5
Molecular Weight
453.53 g/mol
Controlled
No

Chemical Information

Cenerimod

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

CAS Number1262414-04-9
PubChem CID49871973
IUPAC Name(2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
Molecular FormulaC25H31N3O5
Molecular Weight453.5
XLogP4.2
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity592
SMILES
CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)OC)C4CCCC4)C)OC[C@H](CO)O
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
InChIKey
KJKKMMMRWISKRF-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Cenerimod
CAS: 1262414-04-9
CID: 49871973
Formula: C25H31N3O5
MW: 453.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.5
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass453.22637110
Monoisotopic Mass453.22637110
Topological Polar Surface Area111 Ų
Heavy Atom Count33
Formal Charge0
Complexity592
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA5465-10Cenerimod
A20913-100Cenerimod 100mg
A20913-10Cenerimod 10mg
A20913-5Cenerimod 5mg
A20913-50Cenerimod 50mg
A20913-25Cenerimod 25mg
A20913-2Cenerimod 2mg
A20913-10mM-DCenerimod 10mM * 1mL in DMSO

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