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NS2B/NS3-IN-2

CAT: 0804-HY-144612-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-144612-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NS2B/NS3-IN-2 is a potent dengue virus (DENV) NS2B/NS3 covalent inhibitor with an IC50 of 6.0 nM and Ki of 0.66 μM. NS2B/NS3-IN-2 shows no cytotoxicity and markedly increases the cell survival rate[1].
CAS Number
3010940-08-3
UNSPSC
12352005
Target
Dengue Virus; Flavivirus; 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-2.html
Purity
98.10
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=S(C(C=C1)=CC=C1OCC)(N2N=C(C=C2N)OC(C3=CC=C(C=C3)C4=CC=CC=C4)=O)=O
Molecular Formula
C24H21N3O5S
Molecular Weight
463.51
References & Citations
[1]Lin X, et al. Identification and In Silico Binding Study of a Highly Potent DENV NS2B-NS3 Covalent Inhibitor. ACS Med Chem Lett. 2022; 13 (4) :599-607.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

NS2B/NS3-IN-2
CAS Number3010940-08-3
PubChem CID163322253
IUPAC Name[5-amino-1-(4-ethoxyphenyl)sulfonylpyrazol-3-yl] 4-phenylbenzoate
Molecular FormulaC24H21N3O5S
Molecular Weight463.5
XLogP5.4
Topological Polar Surface Area122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity736
SMILES
CCOC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N
InChI
InChI=1S/C24H21N3O5S/c1-2-31-20-12-14-21(15-13-20)33(29,30)27-22(25)16-23(26-27)32-24(28)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-16H,2,25H2,1H3
InChIKey
VHEJYZYHDWSAAG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of NS2B/NS3-IN-2
CAS: 3010940-08-3
CID: 163322253
Formula: C24H21N3O5S
MW: 463.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.5
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass463.12019195
Monoisotopic Mass463.12019195
Topological Polar Surface Area122 Ų
Heavy Atom Count33
Formal Charge0
Complexity736
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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