NUDT7-COV-1

Ligand id: 10384

Name: NUDT7-COV-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 49.41
Molecular weight 390.09
XLogP 3.81
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-{3-[1-(2-chloroacetyl)pyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide
Comments
NUDT7-COV-1 is a covalent inhibitor of the pyrophosphatase NUDT7 [1]. It was discovered using a combination of electrophile fragment screening and high-throughput crystallography. We show the structure without specified stereochemistry to represent the racemic mixture, but the co-crystal structure reveals that the S-enantiomer is the active species.
Database Links
GtoPdb PubChem SID 384403663
Search Google for chemical match using the InChIKey ZJGDVCKAHPNDQT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZJGDVCKAHPNDQT
Search UniChem for chemical match using the InChIKey ZJGDVCKAHPNDQT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZJGDVCKAHPNDQT