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Walrycin B

CAT: 0804-HY-18219-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-18219-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Walrycin B, an analogue of toxoflavin, is a potent SARS-CoV-2 3CLpro inhibitor with an IC50 of 0.26 μM. Walrycin B is a WalR response regulator inhibitor. Walrycin B has potent activity of inhibiting bacteria growth[1][2].
CAS Number
878419-78-4
UNSPSC
12352005
Hazard Statement
H302, H315, H320, H335
Target
Antibiotic; Bacterial; SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/walrycin-b.html
Purity
98.11
Solubility
DMSO : 11.5 mg/mL (ultrasonic; warming)
Smiles
O=C(C1=NC(C2=CC=C(C(F)(F)F)C=C2)=NN(C)C1=N3)N(C)C3=O
Molecular Formula
C14H10F3N5O2
Molecular Weight
337.26
Precautions
H302, H315, H320, H335
References & Citations
[1]Gotoh Y, et al. Novel antibacterial compounds specifically targeting the essential WalR response regulator. J Antibiot (Tokyo) . 2010 Mar;63 (3) :127-34.|[2]Wei Zhu, et al. Identification of SARS-CoV-2 3CL Protease Inhibitors by a Quantitative High-throughput Screening. bioRxiv. 2020 Aug 11:2020.07.17.207019.
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

walrycin B
CAS Number878419-78-4
PubChem CID3164070
IUPAC Name1,6-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
Molecular FormulaC14H10F3N5O2
Molecular Weight337.26
XLogP1.9
Topological Polar Surface Area77.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity674
SMILES
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=C(C=C3)C(F)(F)F)C
InChI
InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3
InChIKey
XRVMPTWWKLKLPB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of walrycin B
CAS: 878419-78-4
CID: 3164070
Formula: C14H10F3N5O2
MW: 337.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight337.26
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass337.07865906
Monoisotopic Mass337.07865906
Topological Polar Surface Area77.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity674
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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