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Dasabuvir (ABT-333)

CAT: 0957-S5402-25mgSize: 25 mgDry Ice: YesHazardous: No
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CAT#:0957-S5402-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1132935-63-7
Target
HCV Protease
Applications
Proteases
Smiles
CC (C) (C) C1=CC (=CC (=C1OC) C2=CC3=C (C=C2) C=C (C=C3) NS (=O) (=O) C) N4C=CC (=O) NC4=O
Molecular Formula
C26H27N3O5S
Additionnal Information
Dasabuvir (ABT-333) is a non-nucleoside inhibitor of NS5B viral RNA-dependent RNA polymerase that inhibits recombinant NS5B polymerases derived from HCV genotype 1a and 1b clinical isolates with IC50 values between 2.2 and 10.7 nM. It is at least 7,000-fold selective for the inhibition of HCV genotype 1 polymerases over human/mammalian polymerases.
Storage Conditions
2 years -80 in solvent

Chemical Information

Dasabuvir

Dasabuvir is a member of the class of pyrimidone, which is (as the monohydrate of its sodium salt) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It is a member of naphthalenes, a sulfonamide, an aromatic ether and a pyrimidone. It is functionally related to a uracil.

CAS Number1132935-63-7
PubChem CID56640146
IUPAC NameN-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
Molecular FormulaC26H27N3O5S
Molecular Weight493.6
XLogP4.3
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity938
SMILES
CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C)N4C=CC(=O)NC4=O
InChI
InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)
InChIKey
NBRBXGKOEOGLOI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dasabuvir
CAS: 1132935-63-7
CID: 56640146
Formula: C26H27N3O5S
MW: 493.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.6
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass493.16714214
Monoisotopic Mass493.16714214
Topological Polar Surface Area113 Ų
Heavy Atom Count35
Formal Charge0
Complexity938
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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