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NS2B/NS3-IN-6

CAT: 0804-HY-144742Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-144742Size:1 Each
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Description
NS2B/NS3-IN-6 (Compound 1a) is an allosteric DENV and ZIKV NS2B/NS3 protease inhibitor with IC50 values of 2.23 µM and 25.2 µM against ZIKV and DENV proteases, respectively[1].
CAS Number
2459657-57-7
UNSPSC
12352005
Target
Virus Protease
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/ns2b-ns3-in-6.html
Solubility
10 mM in DMSO
Smiles
O=S(N1[C@@H](CCC1)C(NC2=NC3=CC(O)=C(O)C=C3S2)=O)(C4=CC=C(C=C4)C)=O
Molecular Formula
C19H19N3O5S2
Molecular Weight
433.50
References & Citations
[1]Maus H, et al. SAR of novel benzothiazoles targeting an allosteric pocket of DENV and ZIKV NS2B/NS3 proteases. Bioorg Med Chem. 2021 Oct 1;47:116392.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

NS2B/NS3-IN-6
CAS Number2459657-57-7
PubChem CID155527819
IUPAC Name(2S)-N-(5,6-dihydroxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
Molecular FormulaC19H19N3O5S2
Molecular Weight433.5
XLogP2.9
Topological Polar Surface Area156
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity707
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)NC3=NC4=CC(=C(C=C4S3)O)O
InChI
InChI=1S/C19H19N3O5S2/c1-11-4-6-12(7-5-11)29(26,27)22-8-2-3-14(22)18(25)21-19-20-13-9-15(23)16(24)10-17(13)28-19/h4-7,9-10,14,23-24H,2-3,8H2,1H3,(H,20,21,25)/t14-/m0/s1
InChIKey
QRPSEAYDNJVXNM-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of NS2B/NS3-IN-6
CAS: 2459657-57-7
CID: 155527819
Formula: C19H19N3O5S2
MW: 433.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.5
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass433.07661306
Monoisotopic Mass433.07661306
Topological Polar Surface Area156 Ų
Heavy Atom Count29
Formal Charge0
Complexity707
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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