Antifungal agent 69

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Description

Antifungal agent 69 (compound 13) is a eugenol-imidazole against Candida albicans (MIC: 4.6 μM) with no relevant cytotoxicity. Antifungal agent 69 alters the fungal ergosterol biosynthesis and shows antifungal activity[1].

CAS Number

2925307-56-6

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-69.html

Solubility

10 mM in DMSO

Smiles

O=C(OC(CN1C=CN=C1)COC2=CC=C(CC=C)C=C2OC)C3=CC=C(Cl)C=C3

Molecular Formula

C23H23ClN2O4

Molecular Weight

426.89

References & Citations

[1]Vinícius Augusto Campos Péret, et al. New miconazole-based azoles derived from eugenol show activity against Candida spp. and Cryptococcus gattii by inhibiting the fungal ergosterol biosynthesis. Eur J Med Chem. 2023 Aug 5;256:115436.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

Antifungal agent 69

CAS Number	2925307-56-6
PubChem CID	168510589
IUPAC Name	[1-imidazol-1-yl-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-yl] 4-chlorobenzoate
Molecular Formula	C23H23ClN2O4
Molecular Weight	426.9
XLogP	4.9
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Heavy Atom Count	30
Formal Charge	0
Complexity	541

SMILES

COC1=C(C=CC(=C1)CC=C)OCC(CN2C=CN=C2)OC(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H23ClN2O4/c1-3-4-17-5-10-21(22(13-17)28-2)29-15-20(14-26-12-11-25-16-26)30-23(27)18-6-8-19(24)9-7-18/h3,5-13,16,20H,1,4,14-15H2,2H3

InChIKey

PMAYJJFPGZVRPS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2925307-56-6

CID: 168510589

Formula: C23H23ClN2O4

MW: 426.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	426.9
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	426.1346349
Monoisotopic Mass	426.1346349
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	541
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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