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GS-9191

CAT: 1410-M34081-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M34081-05Size:50 mg
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Description
GS-9191 is a potent inhibitor of DNA polymerase alpha and ß , a prodrug of the novel nucleoside analogue 9- (2-phosphonomethoxyethyl) guanine (PMEG), which penetrates the skin and is metabolized in the epithelium to an active nucleoside triphosphate analogue.GS-9191 has antiproliferative activity and reduces the size of papillomas in a dose-related manner.GS-9191 may be useful in the treatment of HPV-induced lesions.
CAS Number
859209-84-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
734.82
Molecular Formula
C37H51N8O6P
Notes
Research use only, not for human use.
Receptor
DNA/RNA Synthesis

Chemical Information

Gs-9191

GS-9191 is under investigation in clinical trial NCT00499967 (Safety and Effectiveness Study of an Experimental Topical Ointment (GS-9191) for the Treatment of Genital Warts).

CAS Number859209-84-0
PubChem CID44181731
IUPAC Name2-methylpropyl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
Molecular FormulaC37H51N8O6P
Molecular Weight734.8
XLogP5.6
Topological Polar Surface Area185
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count23
Heavy Atom Count52
Formal Charge0
Complexity1100
SMILES
CC(C)COC(=O)[C@H](CC1=CC=CC=C1)NP(=O)(COCCN2C=NC3=C(N=C(N=C32)N)NC4CC4)N[C@@H](CC5=CC=CC=C5)C(=O)OCC(C)C
InChI
InChI=1S/C37H51N8O6P/c1-25(2)21-50-35(46)30(19-27-11-7-5-8-12-27)43-52(48,44-31(36(47)51-22-26(3)4)20-28-13-9-6-10-14-28)24-49-18-17-45-23-39-32-33(40-29-15-16-29)41-37(38)42-34(32)45/h5-14,23,25-26,29-31H,15-22,24H2,1-4H3,(H2,43,44,48)(H3,38,40,41,42)/t30-,31-/m0/s1
InChIKey
YTMOQFAFGKLYIW-CONSDPRKSA-N
Chemical Structure
2D Structure
2D structure of Gs-9191
CAS: 859209-84-0
CID: 44181731
Formula: C37H51N8O6P
MW: 734.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight734.8
XLogP35.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count23
Exact Mass734.36691837
Monoisotopic Mass734.36691837
Topological Polar Surface Area185 Ų
Heavy Atom Count52
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes