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Ozanimod

CAT: 0926-FO162376-04Size: 10 gDry Ice: NoHazardous: No
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CAT#:0926-FO162376-04Size:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1306760-87-1
Synonyms
(S) -5- (3- (1- ((2-Hydroxyethyl) amino) -2,3-dihydro-1H-inden-4-yl) -1,2,4-oxadiazol-5-yl) -2-isopropoxybenzonitrile
MDL Number
MFCD28386168
Smiles
CC (C) OC1=C (C=C (C=C1) C2=NC (=NO2) C3=C4CC[C@@H] (C4=CC=C3) NCCO) C#N
Molecular Formula
C23H24N4O3
Molecular Weight
404.46 g/mol
Controlled
No

Chemical Information

Ozanimod

Ozanimod is a sphingosine 1-phosphate receptor modulator being studied to treat Multiple Sclerosis (MS) and inflammatory bowel disease (IBD).

CAS Number1306760-87-1
PubChem CID52938427
IUPAC Name5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
Molecular FormulaC23H24N4O3
Molecular Weight404.5
XLogP3.1
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity609
SMILES
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)NCCO)C#N
InChI
InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1
InChIKey
XRVDGNKRPOAQTN-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Ozanimod
CAS: 1306760-87-1
CID: 52938427
Formula: C23H24N4O3
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass404.18484064
Monoisotopic Mass404.18484064
Topological Polar Surface Area104 Ų
Heavy Atom Count30
Formal Charge0
Complexity609
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
206177Ozanimod

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