BAY1830839   Click here for help

GtoPdb Ligand ID: 13101

Synonyms: BAY-1830839 | example 11 [WO2016083433A1] [2]
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BAY1830839 is a selective interleukin-1 receptor-associated kinase 4 (IRAK4) inhibitor [1]. It was developed for immunomodulatory potential. BAY1830839 is a structural analogue of zabedosertib (BAY1834845). Pharmacokinetics support 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 3
Rotatable bonds 8
Topological polar surface area 97.52
Molecular weight 450.45
XLogP 2.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C)(CCN1C=C2C=C(C(=CC2=N1)C(C)(C)O)NC(=O)C3=CC=CC(=N3)C(F)(F)F)O
Isomeric SMILES CC(C)(O)CCN1C=C2C=C(NC(=O)C=3C=CC=C(N3)C(F)(F)F)C(=CC2=N1)C(C)(C)O
InChI InChI=1S/C22H25F3N4O3/c1-20(2,31)8-9-29-12-13-10-17(14(21(3,4)32)11-16(13)28-29)27-19(30)15-6-5-7-18(26-15)22(23,24)25/h5-7,10-12,31-32H,8-9H2,1-4H3,(H,27,30)
InChI Key NWFPCWIBSBZRGV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
Synonyms Click here for help
BAY-1830839 | example 11 [WO2016083433A1] [2]
Database Links Click here for help
BindingDB Ligand 395296
CAS Registry No. 1931994-80-7 (source: PubChem)
ChEMBL Ligand CHEMBL4782801
GtoPdb PubChem SID 491299883
PubChem CID 121364971
RCSB PDB Ligand Y9T
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UniChem Compound Search for chemical match using the InChIKey NWFPCWIBSBZRGV-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NWFPCWIBSBZRGV-UHFFFAOYSA-N