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Antifungal agent 48

CAT: 0804-HY-153409-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-153409-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Antifungal agent 48 (Example 308) is an antifungal agent. Antifungal agent 48 is active against Cryptococcus neoformans with a MIC value of 11 μM[1].
CAS Number
2142003-75-4
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-48.html
Purity
99.18
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C1C(O)=CC(C)=C(C(C2=CC=CS2)=O)C=C1O
Molecular Formula
C13H10O4S
Molecular Weight
262.28
References & Citations
[1]Maureen J. DONLIN, et al. Patent. Anti-fungal compounds. WO2017184752. 2017-10-26.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antifungal agent 48
CAS Number2142003-75-4
PubChem CID137253751
IUPAC Name2,3-dihydroxy-6-methyl-5-(thiophene-2-carbonyl)cyclohepta-2,4,6-trien-1-one
Molecular FormulaC13H10O4S
Molecular Weight262.28
XLogP1.8
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity499
SMILES
CC1=CC(=O)C(=C(C=C1C(=O)C2=CC=CS2)O)O
InChI
InChI=1S/C13H10O4S/c1-7-5-9(14)13(17)10(15)6-8(7)12(16)11-3-2-4-18-11/h2-6H,1H3,(H2,14,15,17)
InChIKey
OJWXHQASZVBEIO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 48
CAS: 2142003-75-4
CID: 137253751
Formula: C13H10O4S
MW: 262.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight262.28
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass262.02997997
Monoisotopic Mass262.02997997
Topological Polar Surface Area103 Ų
Heavy Atom Count18
Formal Charge0
Complexity499
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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