Antifungal agent 56

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Description

Antifungal agent 56 (compound A09) is a potent antifungal agent, against Fluconazole -resistant strains. Antifungal agent 56 is more effective than Miconazole (HY-B0454). Antifungal agent 56 inhibits Candida albicans strains with MIC values of 0.03-0.25 μg/mL[1].

CAS Number

2422019-82-5

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-56.html

Solubility

10 mM in DMSO

Smiles

ClC1=CC=C(C([Se]CC2=CC(F)=CC=C2Br)CN3C=CN=C3)C(Cl)=C1

Molecular Formula

C18H14BrCl2FN2Se

Molecular Weight

507.09

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 56

CAS Number	2422019-82-5
PubChem CID	162665732
IUPAC Name	1-[2-[(2-bromo-5-fluorophenyl)methylselanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
Molecular Formula	C18H14BrCl2FN2Se
Molecular Weight	507.1
Topological Polar Surface Area	17.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	423

SMILES

C1=CC(=C(C=C1F)C[Se]C(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Br

InChI

InChI=1S/C18H14BrCl2FN2Se/c19-16-4-2-14(22)7-12(16)10-25-18(9-24-6-5-23-11-24)15-3-1-13(20)8-17(15)21/h1-8,11,18H,9-10H2

InChIKey

HKHIYGWQQVZXEI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2422019-82-5

CID: 162665732

Formula: C18H14BrCl2FN2Se

MW: 507.1

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	507.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	505.88667
Monoisotopic Mass	505.88667
Topological Polar Surface Area	17.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	423
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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