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RP-101075

CAT: 0013-GTR19222837-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222837-02Size:50 mg
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Description
RP-101075 is the primary active metabolite of the immunomodulator Ozanimod. It demonstrates comparable selectivity for S1P receptor subtypes in vitro and mirrors the parent compound's pharmacodynamic effects in vivo. This makes it a valuable research tool for investigating S1P receptor biology and the mechanisms of sphingosine-1-phosphate receptor modulators in preclinical models.
CAS Number
1306760-73-5
Smiles
N#CC1=CC (C2=NC (C3=CC=CC4=C3CC[C@@H]4N) =NO2) =CC=C1OC (C) C
Molecular Formula
C21H20N4O2
Molecular Weight
360.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

RP-101075

metabolite of Ozanimod

CAS Number1306760-73-5
PubChem CID52938426
IUPAC Name5-[3-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
Molecular FormulaC21H20N4O2
Molecular Weight360.4
XLogP3.2
Topological Polar Surface Area98
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity562
SMILES
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)N)C#N
InChI
InChI=1S/C21H20N4O2/c1-12(2)26-19-9-6-13(10-14(19)11-22)21-24-20(25-27-21)17-5-3-4-16-15(17)7-8-18(16)23/h3-6,9-10,12,18H,7-8,23H2,1-2H3/t18-/m0/s1
InChIKey
WGUXQKIWMYYPQI-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of RP-101075
CAS: 1306760-73-5
CID: 52938426
Formula: C21H20N4O2
MW: 360.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.4
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass360.15862589
Monoisotopic Mass360.15862589
Topological Polar Surface Area98 Ų
Heavy Atom Count27
Formal Charge0
Complexity562
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

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