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Antifungal agent 68

CAT: 0804-HY-155710Size: 1 EachDry Ice: NoHazardous: No
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Description
Antifungal agent 68 (compound 10) is an antifungal agent against Candida and Cryptococcus gattii. Antifungal agent 68 inhibits fungal ergosterol biosynthesis, possibly by targeting lanosterol 14α-demethylase (CYP51) . There is an interaction between the imidazole ring of antifungal agent 68 and the heme group of CYP51[1].
CAS Number
2925307-53-3
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-68.html
Solubility
10 mM in DMSO
Smiles
CCCC1=CC=C(OCC(OCC2=CC=C(Cl)C=C2)CN3C=CN=C3)C(OC)=C1
Molecular Formula
C23H27ClN2O3
Molecular Weight
414.93
References & Citations
[1]Campos Péret VA, 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 68
CAS Number2925307-53-3
PubChem CID168679819
IUPAC Name1-[2-[(4-chlorophenyl)methoxy]-3-(2-methoxy-4-propylphenoxy)propyl]imidazole
Molecular FormulaC23H27ClN2O3
Molecular Weight414.9
XLogP5
Topological Polar Surface Area45.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count29
Formal Charge0
Complexity448
SMILES
CCCC1=CC(=C(C=C1)OCC(CN2C=CN=C2)OCC3=CC=C(C=C3)Cl)OC
InChI
InChI=1S/C23H27ClN2O3/c1-3-4-18-7-10-22(23(13-18)27-2)29-16-21(14-26-12-11-25-17-26)28-15-19-5-8-20(24)9-6-19/h5-13,17,21H,3-4,14-16H2,1-2H3
InChIKey
ZNVPLDJFKLZZOC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 68
CAS: 2925307-53-3
CID: 168679819
Formula: C23H27ClN2O3
MW: 414.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.9
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass414.1710204
Monoisotopic Mass414.1710204
Topological Polar Surface Area45.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity448
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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