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Chemical structure of Werner syndrome RecQ helicase-IN-3

GC70142

Werner syndrome RecQ helicase-IN-3

Also known as N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

Werner syndrome RecQ helicase-IN-3 is an effective orally active inhibitor of the Werner syndrome RecQ DNA helicase WRN, with an IC50 value of 0·06 µM· It exhibits anti-proliferative activity and has anti-cancer properties

ChemicalCAS2869954-98-1MW687.07FormulaC31H30ClF3N8O5
CAS number
2869954-98-1
Molecular weight
687.07
Formula
C31H30ClF3N8O5
Solubility
DMSO ： 125 mg/mL (181·93 mM; Need ultrasonic)
InChIKey
JXPFVKAENGSGMB-UHFFFAOYSA-N
Catalogue number
GC70142
Brand
GLPBIO
Computed properties PubChem CID 166140846 · XLogP 4.2 · TPSA 146 Ų · H-bond donors 2
XLogP
4.2
TPSA
146 Ų
H-bond donors
2
H-bond acceptors
13
Rotatable bonds
7
Heavy atoms
48

SMILES CCC1=C(C(=O)N2C(=NC(=N2)C3=CCOCC3)N1CC(=O)NC4=C(C=C(C=C4)C(F)(F)F)Cl)N5CCN(CC5)C(=O)C6=C(C=CC=N6)O

Computed descriptors from PubChem (CID 166140846), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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