RP-101075   Click here for help

GtoPdb Ligand ID: 9889

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: RP-101075 is an active metabolite of ozanimod [1]. It demonstrates similar in vitro specificity for S1P receptors as ozanimod and has a comparable pharmacodynamic profile in vivo.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 97.96
Molecular weight 360.16
XLogP 4.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cc(ccc1OC(C)C)c1onc(n1)c1cccc2c1CCC2N
Isomeric SMILES N#Cc1cc(ccc1OC(C)C)c1onc(n1)c1cccc2c1CC[C@@H]2N
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
InChI Key WGUXQKIWMYYPQI-SFHVURJKSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 363894183
PubChem CID 52938426
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