TX2-121-1

Ligand id: 9242

Name: TX2-121-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 140.29
Molecular weight 716.42
XLogP 8.72
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2R)-4-(1-adamantyl)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-2-methylbutanamide
Synonyms
conjugate 2e [PMID: 26094118]
Database Links
PubChem CID 78243759
Search Google for chemical match using the InChIKey GKJWHLDKQULMHJ-PZMWFESPSA-N
Search Google for chemicals with the same backbone GKJWHLDKQULMHJ
Search UniChem for chemical match using the InChIKey GKJWHLDKQULMHJ-PZMWFESPSA-N
Search UniChem for chemicals with the same backbone GKJWHLDKQULMHJ
Comments
TX2-121-1 is a functional analogue of TX1-85-1 [1]. It acts to inhibit HER3-dependent signalling and growth, likely due to the effect of the conjugated hydrophobic adamantine group which is believed to target HER3 for proteasome-mediated degradation. Targeted degradation reduces the amount of HER3 available to form the HER3 heterodimers believed to be required for cellular activity.