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Antifungal agent 52

CAT: 0804-HY-143335Size: 1 EachDry Ice: NoHazardous: No
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Description
Antifungal agent 52 (compound 6c) is a tetrazole derivative. Antifungal agent 52 inhibits the synthesis of Ergosterol. Antifungal agent 52 exhibit a significant antifungal activity against Candida albicans. Antifungal agent 52 affects C. albicans sessile cell membrane permeabilization[1].
CAS Number
2901064-06-8
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-52.html
Solubility
10 mM in DMSO
Smiles
O=C1N(CCCN2N=C(C3=CC=C(Cl)C=C3)N=N2)C4=CC=C(F)C=C4C(C5=CC=CC=C5Br)=NC1
Molecular Formula
C25H19BrClFN6O
Molecular Weight
553.81
References & Citations
[1]Staniszewska M, et al. Tetrazole derivatives bearing benzodiazepine moiety-synthesis and action mode against virulence of Candida albicans. Eur J Med Chem. 2022 Feb 15;230:114060.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antifungal agent 52
CAS Number2901064-06-8
PubChem CID168265392
IUPAC Name5-(2-bromophenyl)-1-[3-[5-(4-chlorophenyl)tetrazol-2-yl]propyl]-7-fluoro-3H-1,4-benzodiazepin-2-one
Molecular FormulaC25H19BrClFN6O
Molecular Weight553.8
XLogP4.8
Topological Polar Surface Area76.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity768
SMILES
C1C(=O)N(C2=C(C=C(C=C2)F)C(=N1)C3=CC=CC=C3Br)CCCN4N=C(N=N4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C25H19BrClFN6O/c26-21-5-2-1-4-19(21)24-20-14-18(28)10-11-22(20)33(23(35)15-29-24)12-3-13-34-31-25(30-32-34)16-6-8-17(27)9-7-16/h1-2,4-11,14H,3,12-13,15H2
InChIKey
JMJRDPYMIDEDDM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 52
CAS: 2901064-06-8
CID: 168265392
Formula: C25H19BrClFN6O
MW: 553.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.8
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass552.04763
Monoisotopic Mass552.04763
Topological Polar Surface Area76.3 Ų
Heavy Atom Count35
Formal Charge0
Complexity768
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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