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Antifungal agent 53

CAT: 0804-HY-153618Size: 1 EachDry Ice: NoHazardous: No
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Description
Antifungal agent 53 (A03) is a potent inhibitor of Candida albicans CYP51 with antifungal activity. Antifungal agent 53 prevents the formation of fungi biofilms. Antifungal agent 53 also exhibits good safety[1].
CAS Number
2422019-76-7
UNSPSC
12352005
Target
Fungal
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antifungal-agent-53.html
Solubility
10 mM in DMSO
Smiles
ClC1=CC=C(C([Se]CC2=CC=CC=C2Cl)CN3C=CN=C3)C(Cl)=C1
Molecular Formula
C18H15Cl3N2Se
Molecular Weight
444.64
References & Citations
[1]Xu H, et al. Design, synthesis, and biological evaluation of novel miconazole analogues containing selenium as potent antifungal agents. Eur J Med Chem. 2020 Jul 15;198:112360.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antifungal agent 53
CAS Number2422019-76-7
PubChem CID162668753
IUPAC Name1-[2-[(2-chlorophenyl)methylselanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
Molecular FormulaC18H15Cl3N2Se
Molecular Weight444.6
Topological Polar Surface Area17.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity387
SMILES
C1=CC=C(C(=C1)C[Se]C(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
InChI
InChI=1S/C18H15Cl3N2Se/c19-14-5-6-15(17(21)9-14)18(10-23-8-7-22-12-23)24-11-13-3-1-2-4-16(13)20/h1-9,12,18H,10-11H2
InChIKey
LVJNBPVUZHXCBA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 53
CAS: 2422019-76-7
CID: 162668753
Formula: C18H15Cl3N2Se
MW: 444.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass443.94660
Monoisotopic Mass443.94660
Topological Polar Surface Area17.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity387
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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