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GSK2236805

CAT: 0804-HY-12731Size: 1 EachDry Ice: NoHazardous: No
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Description
GSK2236805 is a potent hepatitis C virus inhibitor with pEC50 values of 10.4, 11.1 for HCV genotype 1a (gt1a) and gt1b, respectively[1].
CAS Number
1256390-53-0
UNSPSC
12352005
Target
HCV
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/gsk2236805.html
Solubility
10 mM in DMSO
Smiles
O=C(OC)N[C@H](C(N1[C@H](C2=NC(C3=CC=C(C4=CC=C(C5=CNC([C@H](C6)N(C([C@@H](NC(OC)=O)C(C)C)=O)CC76OCCO7)=N5)C=C4)C=C3)=CN2)CCC1)=O)C(C)C
Molecular Formula
C42H52N8O8
Molecular Weight
796.91
References & Citations
[1]Kazmierski WM, et al. Novel spiroketal pyrrolidine GSK2336805 potently inhibits key hepatitis C virus genotype 1b mutants: from lead to clinical compound. J Med Chem. 2014 Mar 13;57 (5) :2058-73.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 1

Chemical Information

Gsk-2336805

has antiviral activity

CAS Number1256390-53-0
PubChem CID57339460
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC42H52N8O8
Molecular Weight796.9
XLogP4.2
Topological Polar Surface Area193
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count58
Formal Charge0
Complexity1430
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CC7(CN6C(=O)[C@H](C(C)C)NC(=O)OC)OCCO7)NC(=O)OC
InChI
InChI=1S/C42H52N8O8/c1-24(2)34(47-40(53)55-5)38(51)49-17-7-8-32(49)36-43-21-30(45-36)28-13-9-26(10-14-28)27-11-15-29(16-12-27)31-22-44-37(46-31)33-20-42(57-18-19-58-42)23-50(33)39(52)35(25(3)4)48-41(54)56-6/h9-16,21-22,24-25,32-35H,7-8,17-20,23H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t32-,33-,34-,35-/m0/s1
InChIKey
YMCAVGXTSCNFDE-BBACVFHCSA-N
Chemical Structure
2D Structure
2D structure of Gsk-2336805
CAS: 1256390-53-0
CID: 57339460
Formula: C42H52N8O8
MW: 796.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight796.9
XLogP34.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass796.39081065
Monoisotopic Mass796.39081065
Topological Polar Surface Area193 Ų
Heavy Atom Count58
Formal Charge0
Complexity1430
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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