ROMe   Click here for help

GtoPdb Ligand ID: 6625

Synonyms: (R)-FTY720 methyl ether | (R)-FTY720-OMe
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: ROMe is a synthetic sphingosine analogue.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 55.48
Molecular weight 321.27
XLogP 5.11
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCc1ccc(cc1)CCC(COC)(CO)N
Isomeric SMILES CCCCCCCCc1ccc(cc1)CC[C@](COC)(CO)N
InChI InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23-2/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m1/s1
InChI Key YEYZALQTJCVXIJ-HXUWFJFHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol
Synonyms Click here for help
(R)-FTY720 methyl ether | (R)-FTY720-OMe
Database Links Click here for help
ChEMBL Ligand CHEMBL2158686
GtoPdb PubChem SID 178103238
PubChem CID 71458556
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