MP-A08   Click here for help

GtoPdb Ligand ID: 10219

Compound class: Synthetic organic
Comment: MP-A08 is a inhibitor of sphongosine kinases 1 and 2 [1]. It is selective for these two enzymes over a panel of other kinases. Notably this is an ATP-competitive inhibitor rather than a sphingosine-competitive compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 121.46
Molecular weight 519.13
XLogP 5.64
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1N=Cc1ccccc1NS(=O)(=O)c1ccc(cc1)C
Isomeric SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1/N=C/c1ccccc1NS(=O)(=O)c1ccc(cc1)C
InChI InChI=1S/C27H25N3O4S2/c1-20-11-15-23(16-12-20)35(31,32)29-25-8-4-3-7-22(25)19-28-26-9-5-6-10-27(26)30-36(33,34)24-17-13-21(2)14-18-24/h3-19,29-30H,1-2H3/b28-19+
InChI Key FLDBNMYJUMAXDQ-TURZUDJPSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
BindingDB Ligand 50139649
ChEMBL Ligand CHEMBL3764617
GtoPdb PubChem SID 381744901
PubChem CID 420266
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Tocris
MP A08
Cat. No. 5803