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WRN inhibitor 18

CAT: 0013-GTR19241219-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241219-01Size:10 mg
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Description
WRN inhibitor 18 (compound 306) is a small molecule, orally bioavailable inhibitor of the Werner syndrome helicase (WRN) . It is a research tool for investigating DNA damage response and synthetic lethality in microsatellite unstable (MSI) cancers, demonstrating antitumor efficacy in vivo models.
CAS Number
3064599-42-1
Field of Research
Cell Biology, Epigenetics & Chromatin; Pharmacology & Drug Discovery, Molecular Biology
Smiles
C (O) (=O) [C@@H]1[C@H] (C[C@H] (C[C@H]1C (NC2=C (F) C=C (C (F) (F) F) C=C2) =O) N3CCC (F) (F) C3) C4=CC=C (N (S (=O) (=O) C=5C=C6C (=CC5) N (C) C (C) =N6) C) C=C4
Molecular Formula
C35H35F6N5O5S
Molecular Weight
751.74
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

WRN inhibitor 18
CAS Number3064599-42-1
PubChem CID172618048
IUPAC Name(1R,2S,4R,6R)-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
Molecular FormulaC35H35F6N5O5S
Molecular Weight751.7
XLogP3.1
Topological Polar Surface Area133
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count52
Formal Charge0
Complexity1410
SMILES
CC1=NC2=C(N1C)C=CC(=C2)S(=O)(=O)N(C)C3=CC=C(C=C3)[C@H]4C[C@H](C[C@H]([C@@H]4C(=O)O)C(=O)NC5=C(C=C(C=C5)C(F)(F)F)F)N6CCC(C6)(F)F
InChI
InChI=1S/C35H35F6N5O5S/c1-19-42-29-17-24(9-11-30(29)44(19)2)52(50,51)45(3)22-7-4-20(5-8-22)25-15-23(46-13-12-34(37,38)18-46)16-26(31(25)33(48)49)32(47)43-28-10-6-21(14-27(28)36)35(39,40)41/h4-11,14,17,23,25-26,31H,12-13,15-16,18H2,1-3H3,(H,43,47)(H,48,49)/t23-,25-,26-,31-/m1/s1
InChIKey
BBXMXTVBUXYFAO-RAYZIOHUSA-N
Chemical Structure
2D Structure
2D structure of WRN inhibitor 18
CAS: 3064599-42-1
CID: 172618048
Formula: C35H35F6N5O5S
MW: 751.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight751.7
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass751.22630938
Monoisotopic Mass751.22630938
Topological Polar Surface Area133 Ų
Heavy Atom Count52
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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