TX1-85-1

Ligand id: 9241

Name: TX1-85-1

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 131.5
Molecular weight 580.29
XLogP 3.77
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
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. It was tested in preclinical studies.
Database Links
GtoPdb PubChem SID 315661316
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