compound 47 [PMID: 28737909]

Ligand id: 9646

Name: compound 47 [PMID: 28737909]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 111.61
Molecular weight 265.1
XLogP 0.55
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-Amino-4-(4-hydroxymethyl)phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Database Links
GtoPdb PubChem SID 340590276
Search Google for chemical match using the InChIKey BJQSJIPGTMBHKF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BJQSJIPGTMBHKF
Search UniChem for chemical match using the InChIKey BJQSJIPGTMBHKF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BJQSJIPGTMBHKF
Comments
Compound 47 is one of the most potent and selective IKKα inhibitors described in [1]. It inhibits agonist-stimulated NF-κB signaling of the noncanonical pathway at much lower concentrations than the canonical pathway.