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Chemical structure of BAY-850

GC31484

BAY-850

Also known as N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)propan-2-yl]-2-chloro-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

BAY-850 is a potent and isoform selective ATPase family AAA domain-containing protein 2 (ATAD2) inhibitor, with an IC50 of 166 nM

ChemicalCAS2099142-76-2MW654.24FormulaC38H44ClN5O3
CAS number
2099142-76-2
Molecular weight
654.24
Formula
C38H44ClN5O3
Solubility
DMSO： 62·5 mg/mL (95·53 mM)
InChIKey
BSISGUIVBKDTQO-JLXKDNNHSA-N
Catalogue number
GC31484
Brand
GLPBIO
Computed properties PubChem CID 129196931 · XLogP 5.9 · TPSA 125 Ų · H-bond donors 4
XLogP
5.9
TPSA
125 Ų
H-bond donors
4
H-bond acceptors
7
Rotatable bonds
13
Heavy atoms
47

SMILES CC1=CC=C(C=C1)[C@@H](C)NCC2=CC=C(O2)C3=CC(=C(C=C3OC)Cl)C(=O)N[C@H](CC4=CC=C(C=C4)C#N)CNC5CCC(CC5)N

Computed descriptors from PubChem (CID 129196931), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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