flizasertib   Click here for help

GtoPdb Ligand ID: 12379

Synonyms: Example 103 [WO2019072942A1]
Compound class: Synthetic organic
Comment: This is the chemical structure for the INN flizasertib. It is one of the compounds claimed in patent WO2019072942A1 [1], as RIPK1 inhibitors
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 47.78
Molecular weight 271.11
XLogP 2.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES F[C@H]1C[C@H](n2c1nc(n2)C(=O)C1CC1)c1ccccc1
Isomeric SMILES C1CC1C(=O)c1nn2[C@@H](C[C@@H](c2n1)F)c1ccccc1
InChI InChI=1S/C15H14FN3O/c16-11-8-12(9-4-2-1-3-5-9)19-15(11)17-14(18-19)13(20)10-6-7-10/h1-5,10-12H,6-8H2/t11-,12-/m0/s1
InChI Key LMXPZWQVDDSYHH-RYUDHWBXSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
receptor interacting serine/threonine kinase 1 Hs Inhibitor Inhibition 6.7 pKi - 1
pKi 6.7 (Ki 2.2x10-7 M) [1]