compound 3a [Pipionne et al, 2018]

Ligand id: 9965

Name: compound 3a [Pipionne et al, 2018]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 60.91
Molecular weight 283.03
XLogP 2.74
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-[5-amino-4-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-one
Comments
Compound 3a was identified and optimised in a hit-to-lead study to identify inhibitors of the non-canonical NF-κB cascade in tumour cells [1]. 3a inhibits activity of the NF-κB-inducing kinase, NIK (MAP3K14), and is a representative example of a series of compounds with NIK selectivity, the most potent of which was 3e (biochemical IC50 2.9 μM).
Database Links
GtoPdb PubChem SID 374883852
Search Google for chemical match using the InChIKey HJXDCOSNNVYHCY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HJXDCOSNNVYHCY
Search UniChem for chemical match using the InChIKey HJXDCOSNNVYHCY-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HJXDCOSNNVYHCY