K-Ras(G12C) inhibitor 12

Ligand id: 8020

Name: K-Ras(G12C) inhibitor 12

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 72.88
Molecular weight 449
XLogP 1.39
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-(4-{2-[(4-chloro-2-hydroxy-5-iodophenyl)amino]acetyl}piperazin-1-yl)prop-2-en-1-one
Database Links
CAS Registry No. 1469337-95-8 (source: Scifinder)
PubChem CID 73555129
Search Google for chemical match using the InChIKey JFIFBWVNHLXJFY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JFIFBWVNHLXJFY
Search UniChem for chemical match using the InChIKey JFIFBWVNHLXJFY-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JFIFBWVNHLXJFY
Comments
This compound is as allosteric inhibitor of oncogenic KRASG12C [1].