H3B-960   Click here for help

GtoPdb Ligand ID: 13019

Compound class: Synthetic organic
Comment: H3B-960 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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 117.6
Molecular weight 534.43
XLogP 2.08
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC1=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 CC1=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/C21H16F6N4O4S/c1-12-2-6-14(7-3-12)29-18(32)11-28-36(33,34)19-30-16(10-17(31-19)20(22,23)24)13-4-8-15(9-5-13)35-21(25,26)27/h2-10,28H,11H2,1H3,(H,29,32)
InChI Key VDXXEOQLOOYVPM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(4-methylphenyl)-2-{4-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2-sulfonamido}acetamide
Database Links Click here for help
GtoPdb PubChem SID 485206140
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