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Dasabuvir (ABT-333) - 10mM in DMSO, high purity , CAS No.1132935-63-7
Basic Description
Synonyms
Dasabuvir | 1132935-63-7 | ABT-333 | N-(6-(3-(tert-butyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)methanesulfonamide | ABT333 | Dasabuvir [INN] | Dasabuvir (ABT-333) | CHEBI:85182 | ABT 333 | Dasabuvir sodium monohydrate | N-(6-(3-tert-But
Specifications & Purity
Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms
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-fo
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Product Description
Information
Dasabuvir (ABT-333) 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.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Naphthalenes
Subclass
Phenylnaphthalenes
Intermediate Tree Nodes
Not available
Direct Parent
Phenylnaphthalenes
Alternative Parents
Sulfanilides Methoxyanilines Phenylpropanes Phenoxy compounds Anisoles Methoxybenzenes Pyrimidones Alkyl aryl ethers Organosulfonamides Organic sulfonamides Hydropyrimidines Aminosulfonyl compounds Heteroaromatic compounds Vinylogous amides Lactams Ureas Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenylnaphthalene - Sulfanilide - Phenylpropane - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Organic sulfonic acid amide - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Urea - Lactam - Ether - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
External Descriptors
aromatic ether - sulfonamide - pyrimidone - ring assembly - naphthalenes
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Product Properties
ALogP
3.492
hba_count
5
HBD Count
2
Rotatable Bond
6
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
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
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
Isomeric 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 Weight
493.57
Reaxy-Rn
19076087
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19076087&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture sensitive
DMSO(mg / mL) Max Solubility
98
DMSO(mM) Max Solubility
198.553396681322
Water(mg / mL) Max Solubility
＜1
Melt Point(°C)
>192ºC
Molecular Weight
493.600 g/mol
XLogP3
4.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
6
Exact Mass
493.167 Da
Monoisotopic Mass
493.167 Da
Topological Polar Surface Area
113.000 Ų
Heavy Atom Count
35
Formal Charge
0
Complexity
938.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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