VPC23019   Click here for help

GtoPdb Ligand ID: 3324

Synonyms: VPC 23019 | VPC-23019
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 131.69
Molecular weight 372.18
XLogP 2.65
No. Lipinski's rules broken 1
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Canonical SMILES CCCCCCCCc1cccc(c1)NC(=O)C(COP(=O)(O)O)N
Isomeric SMILES CCCCCCCCc1cccc(c1)NC(=O)[C@@H](COP(=O)(O)O)N
InChI InChI=1S/C17H29N2O5P/c1-2-3-4-5-6-7-9-14-10-8-11-15(12-14)19-17(20)16(18)13-24-25(21,22)23/h8,10-12,16H,2-7,9,13,18H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
S1P1 receptor Hs Antagonist Antagonist 7.9 pKi - 1
pKi 7.9 [1]
S1P3 receptor Hs Antagonist Antagonist 5.9 pKi - 1
pKi 5.9 [1]