Dasabuvir (sodium)

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Description

Dasabuvir (ABT-333) sodium is a nonnucleoside hepatitis C virus (HCV) polymerase inhibitor. Dasabuvir sodium inhibits RNA-dependent RNA polymerase encoded by the HCV NS5B gene. Dasabuvir sodium inhibits genotype 1a (strain H77) and 1b (strain Con1) replicons, with EC50 values of 7.7 and 1.8 nM, respectively[1].

CAS Number

1132940-11-4

Product Name Alternative

ABT-333 (sodium)

UNSPSC

12352005

Target

DNA/RNA Synthesis; HCV

Type

Reference compound

Related Pathways

Anti-infection; Cell Cycle/DNA Damage

Applications

COVID-19-anti-virus

Field of Research

Infection

Assay Protocol

https://www.medchemexpress.com/dasabuvir-sodium.html

Solubility

10 mM in DMSO

Smiles

O=C1C=CN(C2=CC(C(C)(C)C)=C(OC)C(C3=CC=C4C=C(NS(=O)(C)=O)C=CC4=C3)=C2)C(N1)=O.[Na]

Molecular Formula

C26H27N3NaO5S

Molecular Weight

516.56

References & Citations

[1]Kati W, et al. In vitro activity and resistance profile of dasabuvir, a nonnucleoside hepatitis C virus polymerase inhibitor. Antimicrob Agents Chemother. 2015 Mar;59 (3) :1505-11.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

Launched

Chemical Information

Dasabuvir sodium

See other relationships...

CAS Number	1132940-11-4
PubChem CID	56640145
IUPAC Name	sodium N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-3-id-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
Molecular Formula	C26H26N3NaO5S
Molecular Weight	515.6
Topological Polar Surface Area	102
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	36
Formal Charge	0
Complexity	944

SMILES

CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C)N4C=CC(=O)[N-]C4=O.[Na+]

InChI

InChI=1S/C26H27N3O5S.Na/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);/q;+1/p-1

InChIKey

XHGMJAKIIJSQMF-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 1132940-11-4

CID: 56640145

Formula: C26H26N3NaO5S

MW: 515.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	515.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	515.14908639
Monoisotopic Mass	515.14908639
Topological Polar Surface Area	102 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	944
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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T63593-01	Dasabuvir sodium
T3489-01	Dasabuvir
AR-D01272-01	Dasabuvir-d9
C17621-25mg	Dasabuvir (ABT-333)
AR-D06524-01	N-Nitroso Dasabuvir
445810-01	Dasabuvir Naphthyl-d6
AR-D01273-01	Dasabuvir-13C-d3
TRC-D193553-100MG	Dasabuvir O-Trideuteromethyl-d3

Dasabuvir (sodium)

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