SIR1-365   Click here for help

GtoPdb Ligand ID: 12244

Synonyms: example 13 [US20210284598A1] | SIR1365
Compound class: Synthetic organic
Comment: SIR1-365 is a RIPK1 inhibitor. Its chemical structure is claimed in Sironax's patent US20210284598A1 [4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 40.54
Molecular weight 257.28
XLogP 2.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C(=O)N(Cc1cc(F)cc(c1)F)O)(C)C
Isomeric SMILES CCC(C)(C)C(=O)N(O)Cc1cc(F)cc(F)c1
InChI InChI=1S/C13H17F2NO2/c1-4-13(2,3)12(17)16(18)8-9-5-10(14)7-11(15)6-9/h5-7,18H,4,8H2,1-3H3
InChI Key SQPMQJPGOUAGHC-UHFFFAOYSA-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 >7.0 pIC50 - 4
pIC50 >7.0 (IC50 <1x10-7 M) [4]
Description: Inhibition of hRIPK1 in an enzyme activity assay