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WRN inhibitor 12

CAT: 0013-GTR19239713-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239713-01Size:50 mg
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Description
WRN inhibitor 12 (compound 5) is a small molecule that selectively targets and inhibits the Werner syndrome ATP-dependent helicase (WRN) . This tool compound is used in vitro to study DNA repair mechanisms and synthetic lethality in microsatellite unstable (MSI) cancer models.
CAS Number
3044040-29-8
Field of Research
Cell Biology, Epigenetics & Chromatin; Pharmacology & Drug Discovery, Molecular Biology
Smiles
O=C (C1=NC=NC (=C1O) C) N2CC3N (C=4C (=O) N5N=C (N=C5N (C4CC) CC (=O) NC6=CC=C (C=C6Cl) C (F) (F) F) C7=CCOCC7) C (C2) CC3
Molecular Formula
C33H33ClF3N9O5
Molecular Weight
728.12
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[3-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CAS Number3044040-29-8
PubChem CID172652663
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[3-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
Molecular FormulaC33H33ClF3N9O5
Molecular Weight728.1
XLogP4.6
Topological Polar Surface Area159
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count51
Formal Charge0
Complexity1420
SMILES
CCC1=C(C(=O)N2C(=NC(=N2)C3=CCOCC3)N1CC(=O)NC4=C(C=C(C=C4)C(F)(F)F)Cl)N5C6CCC5CN(C6)C(=O)C7=NC=NC(=C7O)C
InChI
InChI=1S/C33H33ClF3N9O5/c1-3-24-27(45-20-5-6-21(45)14-43(13-20)30(49)26-28(48)17(2)38-16-39-26)31(50)46-32(41-29(42-46)18-8-10-51-11-9-18)44(24)15-25(47)40-23-7-4-19(12-22(23)34)33(35,36)37/h4,7-8,12,16,20-21,48H,3,5-6,9-11,13-15H2,1-2H3,(H,40,47)
InChIKey
PYYQNLXTDAGFSH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[3-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CAS: 3044040-29-8
CID: 172652663
Formula: C33H33ClF3N9O5
MW: 728.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight728.1
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass727.2245274
Monoisotopic Mass727.2245274
Topological Polar Surface Area159 Ų
Heavy Atom Count51
Formal Charge0
Complexity1420
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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