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WRN inhibitor 3

CAT: 0013-GTR19219148-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219148-01Size:5 mg
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Description
WRN Inhibitor 3 (example 110) is a cyclic vinyl sulfone compound that acts as a potent and selective inhibitor of the Werner syndrome helicase (WRN) . This tool compound is used in cancer research to study synthetic lethal approaches in microsatellite unstable (MSI) cancers, both in vitro and in vivo.
CAS Number
2923009-48-5
Field of Research
Cell Biology, Epigenetics & Chromatin; Pharmacology & Drug Discovery, Molecular Biology
Smiles
O (CC1CC1) C2=C (C=CC=C2) C=3NC (=O) C (C (N[C@H]4CS (=O) (=O) C=C4) =O) =CC3
Molecular Formula
C20H20N2O5S
Molecular Weight
400.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

WRN inhibitor 3
CAS Number2923009-48-5
PubChem CID168476187
IUPAC Name6-[2-(cyclopropylmethoxy)phenyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-pyridine-3-carboxamide
Molecular FormulaC20H20N2O5S
Molecular Weight400.4
XLogP1.5
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity848
SMILES
C1CC1COC2=CC=CC=C2C3=CC=C(C(=O)N3)C(=O)N[C@H]4CS(=O)(=O)C=C4
InChI
InChI=1S/C20H20N2O5S/c23-19(21-14-9-10-28(25,26)12-14)16-7-8-17(22-20(16)24)15-3-1-2-4-18(15)27-11-13-5-6-13/h1-4,7-10,13-14H,5-6,11-12H2,(H,21,23)(H,22,24)/t14-/m1/s1
InChIKey
OCAWWHPFNVVCII-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of WRN inhibitor 3
CAS: 2923009-48-5
CID: 168476187
Formula: C20H20N2O5S
MW: 400.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.4
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass400.10929292
Monoisotopic Mass400.10929292
Topological Polar Surface Area110 Ų
Heavy Atom Count28
Formal Charge0
Complexity848
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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