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Antifungal agent 51

CAT: 0804-HY-149822Size: 1 EachDry Ice: NoHazardous: No
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Description
Antifungal agent 51 (Compound 5c) has potent antifungal activity, especially against Candida albicans FDC 151 , Candida parapsilosis ATCC 22019 and Candida tropicalis FDC 138, with the MIC value is less than 0.063 μg/mL, and it has low toxicity to cells and no carcinogenicity[1].
CAS Number
2896209-47-3
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-51.html
Solubility
10 mM in DMSO
Smiles
FC1=CC=C(C(CSC2=NC3=C(N2)C=CC=C3)(CN4N=CN=C4)O)C=C1
Molecular Formula
C18H16FN5OS
Molecular Weight
369.42
References & Citations
[1]Ghobadi E, et al. Design, synthesis and biological activity of hybrid antifungals derived from fluconazole and mebendazole. Eur J Med Chem. 2023 Mar 5;249:115146.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antifungal agent 51
CAS Number2896209-47-3
PubChem CID168451091
IUPAC Name1-(1H-benzimidazol-2-ylsulfanyl)-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Molecular FormulaC18H16FN5OS
Molecular Weight369.4
XLogP2.8
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity467
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC(CN3C=NC=N3)(C4=CC=C(C=C4)F)O
InChI
InChI=1S/C18H16FN5OS/c19-14-7-5-13(6-8-14)18(25,9-24-12-20-11-21-24)10-26-17-22-15-3-1-2-4-16(15)23-17/h1-8,11-12,25H,9-10H2,(H,22,23)
InChIKey
LUOGHIFDYWBLNG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 51
CAS: 2896209-47-3
CID: 168451091
Formula: C18H16FN5OS
MW: 369.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.4
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass369.10595949
Monoisotopic Mass369.10595949
Topological Polar Surface Area105 Ų
Heavy Atom Count26
Formal Charge0
Complexity467
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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