BMX-IN-1   Click here for help

GtoPdb Ligand ID: 9269

Synonyms: Example 1-14 [ WO2014063054]
Compound class: Synthetic organic
Comment: 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]
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 118.02
Molecular weight 524.15
XLogP 5.26
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C=CC(=O)Nc1cc(ccc1C)n1c(=O)ccc2c1c1cc(ccc1nc2)c1ccc(cc1)NS(=O)(=O)C
Isomeric SMILES C=CC(=O)Nc1cc(ccc1C)n1c(=O)ccc2c1c1cc(ccc1nc2)c1ccc(cc1)NS(=O)(=O)C
InChI InChI=1S/C29H24N4O4S/c1-4-27(34)31-26-16-23(12-5-18(26)2)33-28(35)14-9-21-17-30-25-13-8-20(15-24(25)29(21)33)19-6-10-22(11-7-19)32-38(3,36)37/h4-17,32H,1H2,2-3H3,(H,31,34)
InChI Key SFMJNHNUOVADRW-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
Synonyms Click here for help
Example 1-14 [ WO2014063054]
Database Links Click here for help
CAS Registry No. 1431525-23-3 (source: PubChem)
GtoPdb PubChem SID 315661344
PubChem CID 71576693
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Tocris
BMX-IN-1
Cat. No. 5123