VPC44116   

GtoPdb Ligand ID: 2930

Synonyms: VPC-44116
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 122.46
Molecular weight 370.2
XLogP 3.42
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N
Isomeric SMILES CCCCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N
InChI InChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1
InChI Key FMLHSOGKNHADEE-QGZVFWFLSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
S1P1 receptor Hs Antagonist Antagonist 8.5 pKi - 1
pKi 8.5 (Ki 3x10-9 M) [1]
S1P3 receptor Hs Antagonist Antagonist 6.5 pKi - 1
pKi 6.5 (Ki 3x10-7 M) [1]
S1P5 receptor Hs Agonist Partial agonist 7.5 pEC50 - 1
pEC50 7.5 [1]
S1P1 receptor Hs Antagonist Antagonist 7.6 pIC50 - 1
pIC50 7.6 [1]