compound 6 [Ramsey et al., 2023]   Click here for help

GtoPdb Ligand ID: 13023

Compound class: Synthetic organic
Comment: This compound was discovered from a study to identify small molecule inhibitors of the nsp13 helicase from SARS-CoV-2 [1]. Compound 6 was subsequently optimised for inhibition of the human WRN helicase.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 20.31
Molecular weight 381.06
XLogP 3.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C=CC(=O)N(C1=CC=C(C=C1)Br)C2=CC=C(C=C2)Br
Isomeric SMILES BrC1=CC=C(C=C1)N(C(=O)C=C)C2=CC=C(Br)C=C2
InChI InChI=1S/C15H11Br2NO/c1-2-15(19)18(13-7-3-11(16)4-8-13)14-9-5-12(17)6-10-14/h2-10H,1H2
InChI Key CFBCPBWFAGSVEA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N,N-bis(4-bromophenyl)prop-2-enamide
Database Links Click here for help
GtoPdb PubChem SID 485206144
Search Google for chemical match using the InChIKey CFBCPBWFAGSVEA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CFBCPBWFAGSVEA
UniChem Compound Search for chemical match using the InChIKey CFBCPBWFAGSVEA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CFBCPBWFAGSVEA-UHFFFAOYSA-N