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MB21

CAT: 0013-GTR19199974-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199974-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MB21 is a dengue virus type 2 protease inhibitor with broad-spectrum activity, effectively suppressing all four dengue serotypes in cultured cells. This small molecule is a valuable research tool for studying viral replication mechanisms and for in vitro antiviral screening assays against dengue virus.
CAS Number
1870007-38-7
Smiles
C (=C\C=1SC (=CC1) C2=CC=C (C (O) =O) C=C2) (\C#N) /C=3NC=4C (N3) =CC=C (Cl) C4
Molecular Formula
C21H12ClN3O2S
Molecular Weight
405.86
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid
CAS Number1870007-38-7
PubChem CID154730831
IUPAC Name4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid
Molecular FormulaC21H12ClN3O2S
Molecular Weight405.9
XLogP4.8
Topological Polar Surface Area118
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity670
SMILES
C1=CC(=CC=C1C2=CC=C(S2)/C=C(\C#N)/C3=NC4=C(N3)C=C(C=C4)Cl)C(=O)O
InChI
InChI=1S/C21H12ClN3O2S/c22-15-5-7-17-18(10-15)25-20(24-17)14(11-23)9-16-6-8-19(28-16)12-1-3-13(4-2-12)21(26)27/h1-10H,(H,24,25)(H,26,27)/b14-9+
InChIKey
KCRGBCOERUHZLY-NTEUORMPSA-N
Chemical Structure
2D Structure
2D structure of 4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid
CAS: 1870007-38-7
CID: 154730831
Formula: C21H12ClN3O2S
MW: 405.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.9
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass405.0338755
Monoisotopic Mass405.0338755
Topological Polar Surface Area118 Ų
Heavy Atom Count28
Formal Charge0
Complexity670
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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