Products for Research Use Only
RegisterLogin

Setrobuvir

CAT: 0931-T28762-08Size: 500 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0931-T28762-08Size:500 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
1071517-39-9
Target
DNA/RNA Synthesis, SARS-CoV, HCV Protease
Related Pathways
Microbiology/Virology, Proteases/Proteasome, DNA Damage/DNA Repair, Cell Cycle/Checkpoint
Purity
>99.99%
Bioactivity
Setrobuvir (ANA-598) is an orally active non-nucleoside HCV NS5B polymerase inhibitor with inhibitory effects on de novo RNA synthesis and primer extension with IC50s between 4 and 5 nM. setrobuvir shows good binding affinity for SARS-CoV-2 RdRp and induces inhibition of RdRp.
Smiles
C(N1[C@@]2([C@@]([C@@]3(C[C@]2(CC3)[H])[H])(C(O)=C(C1=O)C=4NC=5C(S(=O)(=O)N4)=CC(NS(C)(=O)=O)=CC5)[H])[H])C6=CC=C(F)C=C6
Molecular Formula
C25H25FN4O6S2
Molecular Weight
560.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Setrobuvir

Setrobuvir has been used in trials studying the treatment of Hepatitis C, Chronic.

CAS Number1071517-39-9
PubChem CID135565932
IUPAC NameN-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Molecular FormulaC25H25FN4O6S2
Molecular Weight560.6
XLogP1.7
Topological Polar Surface Area162
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity1270
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4[C@H]5CC[C@H](C5)[C@@H]4N(C3=O)CC6=CC=C(C=C6)F)O
InChI
InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29)/t14-,15+,20+,22-/m0/s1
InChIKey
DEKOYVOWOVJMPM-RLHIPHHXSA-N
Chemical Structure
2D Structure
2D structure of Setrobuvir
CAS: 1071517-39-9
CID: 135565932
Formula: C25H25FN4O6S2
MW: 560.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight560.6
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass560.11995504
Monoisotopic Mass560.11995504
Topological Polar Surface Area162 Ų
Heavy Atom Count38
Formal Charge0
Complexity1270
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

Alternative Products

CatalogName
HY-13247Setrobuvir
MBS130534-01Setrobuvir,
MBS387616-01Setrobuvir (ANA-598)
A13105-500Setrobuvir (ANA-598) 500mg
A13105-10Setrobuvir (ANA-598) 10mg
A13105-50Setrobuvir (ANA-598) 50mg
A13105-25Setrobuvir (ANA-598) 25mg
A13105-1Setrobuvir (ANA-598) 1mg
A13105-100Setrobuvir (ANA-598) 100mg
A13105-5Setrobuvir (ANA-598) 5mg

Popular Products