compound 60 [PMID: 30889352]   

GtoPdb Ligand ID: 11147

Compound class: Synthetic organic
Comment: Compound 60 is a sphingosine kinase inhibitor, with selectivity for the SPHK2 isoform [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 58
Molecular weight 453.15
XLogP 6.04
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC[C@H]1CCCN1Cc1ccc(cc1)COc1cccc(c1)SCc1ccc(cc1)Cl
Isomeric SMILES OC[C@H]1CCCN1Cc1ccc(cc1)COc1cccc(c1)SCc1ccc(cc1)Cl
InChI InChI=1S/C26H28ClNO2S/c27-23-12-10-22(11-13-23)19-31-26-5-1-4-25(15-26)30-18-21-8-6-20(7-9-21)16-28-14-2-3-24(28)17-29/h1,4-13,15,24,29H,2-3,14,16-19H2/t24-/m1/s1
InChI Key MHOHZJCELKBJCZ-XMMPIXPASA-N
Classification
Compound class Synthetic organic
IUPAC Name
(R)-(1-(4-((3-((4-Chlorobenzyl)thio)phenoxy)methyl)benzyl)pyrrolidin-2-yl)methanol
Database Links
GtoPdb PubChem SID 434122207
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