TX1-85-1

Ligand id: 9241

Name: TX1-85-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 131.5
Molecular weight 580.29
XLogP 3.82
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[5-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
Synonyms
TX-85-1
Database Links
PubChem CID 78243752
Search Google for chemical match using the InChIKey FYICDSWKKFSYOM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FYICDSWKKFSYOM
Search UniChem for chemical match using the InChIKey FYICDSWKKFSYOM-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone FYICDSWKKFSYOM
Comments
TX1-85-1 is reported as a selective, irreversible ERBB3 (HER3) ligand [1-2]. The ligand binds covalently to Cys721 located in the enzyme's ATP-binding site, a position unique to ERBB3, compared to all other kinases.