W146   Click here for help

GtoPdb Ligand ID: 2931

Synonyms: W 146 | W-146 | W146_02-01
PDB Ligand
Compound class: Synthetic organic
Comment: In its hydrate form, this compound is known as ML056.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 122.46
Molecular weight 342.17
XLogP 2.28
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N
Isomeric SMILES CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N
InChI InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
S1P1 receptor Hs Antagonist Antagonist 7.1 pKi - 1
pKi 7.1 (Ki 7.7x10-8 M) [1]