BMX-IN-1

Ligand id: 9269

Name: BMX-IN-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 116.85
Molecular weight 524.15
XLogP 5.45
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
Synonyms
Example 1-14 [ WO2014063054]
Database Links
CAS Registry No. 1431525-23-3 (source: PubChem)
PubChem CID 71576693
Search Google for chemical match using the InChIKey SFMJNHNUOVADRW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SFMJNHNUOVADRW
Search UniChem for chemical match using the InChIKey SFMJNHNUOVADRW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone SFMJNHNUOVADRW
Comments
BMX-IN-1 is a selective and irreversible inhibitor (8nM IC50) which covalently modifies Cys496 in the BMX kinase and exhibits antiproliferation efficacy against prostate cancer cells [2]. This compound has a Probe Portal entry SGC BMX-IN-1. A series of analogues of this structure with activity data are disclosed in a 2014 patent [1]