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HBV-IN-21

CAT: 0804-HY-146011Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146011Size:1 Each
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Description
HBV-IN-21 (Compound II-8b) is an HBV DNA replication inhibitor with an IC50 of 2.2 µM. HBV-IN-21 can interact HBV 4 capsid protein with good affinity (KD = 60.0 μM) [1].
CAS Number
2460957-52-0
UNSPSC
12352005
Target
DNA/RNA Synthesis; HBV
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/hbv-in-21.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=C(CC(C)C)SC(C2=NC=CS2)=N1)NNC3=CC=C(F)C=C3
Molecular Formula
C17H17FN4OS2
Molecular Weight
376.47
References & Citations
[1]Jia H, et al. Design, diversity-oriented synthesis and biological evaluation of novel heterocycle derivatives as non-nucleoside HBV capsid protein inhibitors. Eur J Med Chem. 2020 Sep 15;202:112495.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hbv-IN-21
CAS Number2460957-52-0
PubChem CID163408843
IUPAC NameN'-(4-fluorophenyl)-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carbohydrazide
Molecular FormulaC17H17FN4OS2
Molecular Weight376.5
XLogP4.9
Topological Polar Surface Area123
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity448
SMILES
CC(C)CC1=C(N=C(S1)C2=NC=CS2)C(=O)NNC3=CC=C(C=C3)F
InChI
InChI=1S/C17H17FN4OS2/c1-10(2)9-13-14(20-17(25-13)16-19-7-8-24-16)15(23)22-21-12-5-3-11(18)4-6-12/h3-8,10,21H,9H2,1-2H3,(H,22,23)
InChIKey
BPHVFFGBLPFNDK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hbv-IN-21
CAS: 2460957-52-0
CID: 163408843
Formula: C17H17FN4OS2
MW: 376.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.5
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass376.08278169
Monoisotopic Mass376.08278169
Topological Polar Surface Area123 Ų
Heavy Atom Count25
Formal Charge0
Complexity448
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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