compound 49 [PMID: 30889352]   

GtoPdb Ligand ID: 11144

Compound class: Synthetic organic
Comment: Compound 49 is sphingosine kinase inhibitor [1]. It is equipotent at both isoforms, SPHK1 and SPHK2.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 41.93
Molecular weight 403.21
XLogP 4.86
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC[C@H]1CCCN1Cc1ccc(cc1)COc1cccc(c1)OCc1ccccc1
Isomeric SMILES OC[C@H]1CCCN1Cc1ccc(cc1)COc1cccc(c1)OCc1ccccc1
InChI InChI=1S/C26H29NO3/c28-18-24-8-5-15-27(24)17-21-11-13-23(14-12-21)20-30-26-10-4-9-25(16-26)29-19-22-6-2-1-3-7-22/h1-4,6-7,9-14,16,24,28H,5,8,15,17-20H2/t24-/m1/s1
InChI Key SPXSEZMVRJLHQG-XMMPIXPASA-N
Classification
Compound class Synthetic organic
IUPAC Name
(R)-(1-(4-((3-(Benzyloxy)phenoxy)methyl)benzyl)pyrrolidin-2-yl)methanol
Database Links
GtoPdb PubChem SID 434122204
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