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Antifungal agent 125

CAT: 0804-HY-168470Size: 1 EachDry Ice: NoHazardous: No
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Description
Antifungal agent 125 (compound 4H) is a potent inhibitor of succinate dehydrogenase (SDH), with the IC50 of 3.59 μg/mL. Antifungal agent 125 exhibits fungicidal activity against Alternaria alternata[1].
CAS Number
3062972-37-3
UNSPSC
12352005
Target
Fungal
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
O=C1NCCC(OC(C2=CSC=C2Br)=O)C3=C1C=CO3
Molecular Formula
C13H10BrNO4S
Molecular Weight
356.19
References & Citations
[1]Xingyu Ren, et al. Novel furazanoazepines derivatives as SDH inhibitors: Design, synthesis and their fungicidal activities. Bioorg Chem. 2025 Feb 4:157:108244.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antifungal agent 125
CAS Number3062972-37-3
PubChem CID172677353
IUPAC Name(4-oxo-5,6,7,8-tetrahydrofuro[3,2-c]azepin-8-yl) 4-bromothiophene-3-carboxylate
Molecular FormulaC13H10BrNO4S
Molecular Weight356.19
XLogP2.2
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity408
SMILES
C1CNC(=O)C2=C(C1OC(=O)C3=CSC=C3Br)OC=C2
InChI
InChI=1S/C13H10BrNO4S/c14-9-6-20-5-8(9)13(17)19-10-1-3-15-12(16)7-2-4-18-11(7)10/h2,4-6,10H,1,3H2,(H,15,16)
InChIKey
WBJWFWUHWDVAHE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 125
CAS: 3062972-37-3
CID: 172677353
Formula: C13H10BrNO4S
MW: 356.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.19
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass354.95139
Monoisotopic Mass354.95139
Topological Polar Surface Area96.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity408
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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