H3B-968   Click here for help

GtoPdb Ligand ID: 13020

Synonyms: H3B968
Compound class: Synthetic organic
Comment: H3B-968 is reported as a covalent, ATP-competitive inhibitor of WRN RecQ like helicase (also known as Werner syndrome protein) [1]. It is selective for WRN versus other human RecQ family helicases.
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 8
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 117.6
Molecular weight 548.46
XLogP 2.55
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES CCC1=CC=C(C=C1)NC(=O)CNS(=O)(=O)C2=NC(=CC(=N2)C3=CC=C(C=C3)OC(F)(F)F)C(F)(F)F
Isomeric SMILES CCC1=CC=C(NC(=O)CNS(=O)(=O)C2=NC(=CC(=N2)C(F)(F)F)C3=CC=C(OC(F)(F)F)C=C3)C=C1
InChI InChI=1S/C22H18F6N4O4S/c1-2-13-3-7-15(8-4-13)30-19(33)12-29-37(34,35)20-31-17(11-18(32-20)21(23,24)25)14-5-9-16(10-6-14)36-22(26,27)28/h3-11,29H,2,12H2,1H3,(H,30,33)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
GtoPdb PubChem SID 485206141
PubChem CID 168476124
Search Google for chemical match using the InChIKey ZLHLWRSVYPZIFD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZLHLWRSVYPZIFD
UniChem Compound Search for chemical match using the InChIKey ZLHLWRSVYPZIFD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZLHLWRSVYPZIFD-UHFFFAOYSA-N