zabedosertib   Click here for help

GtoPdb Ligand ID: 11415

Synonyms: BAY-1834845 | BAY1834845
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This entry was generated using the chemical structure for the INN zabedosertib. This resolved via PubChem to Example 12 in Bayer's patent WO2016083433A1 [2]. From this patent zabedosertib appeared to be an IRAK4 inhibitor, that was claimed for immunomodulatory potential. Formal disclosure of zabedosertib's discovery in January 2024 confirmed our name-to-structure prediction [1]. Zabedosertib is suitable for oral administration.
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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 122.56
Molecular weight 470.12
XLogP 3.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1cccc(n1)C(F)(F)F)Nc1cc2cn(nc2cc1C(O)(C)C)CCS(=O)(=O)C
Isomeric SMILES O=C(c1cccc(n1)C(F)(F)F)Nc1cc2cn(nc2cc1C(O)(C)C)CCS(=O)(=O)C
InChI InChI=1S/C20H21F3N4O4S/c1-19(2,29)13-10-15-12(11-27(26-15)7-8-32(3,30)31)9-16(13)25-18(28)14-5-4-6-17(24-14)20(21,22)23/h4-6,9-11,29H,7-8H2,1-3H3,(H,25,28)
InChI Key OQAMEEFUUFJZRS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[6-(2-hydroxypropan-2-yl)-2-(2-methylsulfonylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
International Nonproprietary Names Click here for help
INN number INN
11637 zabedosertib
Synonyms Click here for help
BAY-1834845 | BAY1834845
Database Links Click here for help
BindingDB Ligand 395297
CAS Registry No. 1931994-81-8 (source: WHO INN record)
GtoPdb PubChem SID 440816784
PubChem CID 121364961
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UniChem Compound Search for chemical match using the InChIKey OQAMEEFUUFJZRS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OQAMEEFUUFJZRS-UHFFFAOYSA-N