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PTC725

CAT: 0931-T24682-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T24682-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1248581-07-8
Target
Others, HCV Protease
Related Pathways
Microbiology/Virology, Proteases/Proteasome, Others
Bioactivity
PTC725 is a selective HCV 1b replicons inhibitor. It has been shown to target the nonstructural protein 4B.
Smiles
C(#N)C1=C(N(C=2C1=CC(F)=C(CC)C2)C=3N=CC=CN3)C4=CC=C(S(N[C@H](C(F)(F)F)C)(=O)=O)C=N4
Molecular Formula
C23H18F4N6O2S
Molecular Weight
518.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S)-6-(3-cyano-6-ethyl-5-fluoro-1-(pyrimidin-2-yl)-1H-indol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CAS Number1248581-07-8
PubChem CID66731056
IUPAC Name6-(3-cyano-6-ethyl-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
Molecular FormulaC23H18F4N6O2S
Molecular Weight518.5
XLogP4
Topological Polar Surface Area122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity916
SMILES
CCC1=CC2=C(C=C1F)C(=C(N2C3=NC=CC=N3)C4=NC=C(C=C4)S(=O)(=O)N[C@@H](C)C(F)(F)F)C#N
InChI
InChI=1S/C23H18F4N6O2S/c1-3-14-9-20-16(10-18(14)24)17(11-28)21(33(20)22-29-7-4-8-30-22)19-6-5-15(12-31-19)36(34,35)32-13(2)23(25,26)27/h4-10,12-13,32H,3H2,1-2H3/t13-/m0/s1
InChIKey
OBULGMCFXOTNNK-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of (S)-6-(3-cyano-6-ethyl-5-fluoro-1-(pyrimidin-2-yl)-1H-indol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CAS: 1248581-07-8
CID: 66731056
Formula: C23H18F4N6O2S
MW: 518.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.5
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass518.11480766
Monoisotopic Mass518.11480766
Topological Polar Surface Area122 Ų
Heavy Atom Count36
Formal Charge0
Complexity916
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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