VE-821   Click here for help

GtoPdb Ligand ID: 8042

Synonyms: VE 821
Compound class: Synthetic organic
Comment: VE-821 [1] is an inhibitor of the atypical protein kinase ATR.
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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 5
Topological polar surface area 123.42
Molecular weight 368.09
XLogP 2.47
No. Lipinski's rules broken 0
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Canonical SMILES O=C(c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)C)Nc1ccccc1
Isomeric SMILES O=C(c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)C)Nc1ccccc1
InChI InChI=1S/C18H16N4O3S/c1-26(24,25)14-9-7-12(8-10-14)15-11-20-17(19)16(22-15)18(23)21-13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20)(H,21,23)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ATR serine/threonine kinase Primary target of this compound Hs Inhibitor Inhibition 7.9 pKi - 1
pKi 7.9 (Ki 1.3x10-8 M) [1]