KDM5 inhibitor N71

Ligand id: 10141

Name: KDM5 inhibitor N71

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 123.24
Molecular weight 522.23
XLogP 2.26
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Comments
N71 is a potent, selective and irreversible inhibitor of the protein lysine demethylases KDM5A and KDM5B [2]. It was designed to interact and form a covalent bond with Cys481 of KDM5 enzymes which is a cysteine residue that is located near the enzymes' active site that is present in all 4 KDM5 family enzymes but not in other dioxygenases such as the KDM4 and KDM6 histone demethylases [1]. KDM5A and KDM5B are known oncogenic drivers whose inhibition is of interest to those developing novel anti-cancer therapeutics.
Database Links
GtoPdb PubChem SID 381118851
Search Google for chemical match using the InChIKey KIIDGZQVWULCMZ-JXMROGBWSA-N
Search Google for chemicals with the same backbone KIIDGZQVWULCMZ
Search UniChem for chemical match using the InChIKey KIIDGZQVWULCMZ-JXMROGBWSA-N
Search UniChem for chemicals with the same backbone KIIDGZQVWULCMZ