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Antifungal agent 30

CAT: 0931-T62635-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T62635-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2422019-91-6
Target
Others, Antifungal
Related Pathways
Microbiology/Virology, Others
Bioactivity
Antifungal agent 30 is a potent antifungal agent that exhibits good antifungal activity against Candida albicans (CPCC400616) (MIC: 0.03 μg/mL) and Aspergillus fumigatus (MIC: 0.5 μg/mL) . Antifungal agent 30 exerts antifungal activity through hydrogen and ligand interactions with CYP51.
Smiles
C(CN1C=CN=C1)([Se]CC2=C(Cl)C=C(Cl)C=C2)C3=C(F)C=C(F)C=C3
Molecular Formula
C18H14Cl2F2N2Se
Molecular Weight
446.18
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antifungal agent 30
CAS Number2422019-91-6
PubChem CID162676958
IUPAC Name1-[2-[(2,4-dichlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)ethyl]imidazole
Molecular FormulaC18H14Cl2F2N2Se
Molecular Weight446.2
Topological Polar Surface Area17.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity421
SMILES
C1=CC(=C(C=C1F)F)C(CN2C=CN=C2)[Se]CC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H14Cl2F2N2Se/c19-13-2-1-12(16(20)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(21)8-17(15)22/h1-8,11,18H,9-10H2
InChIKey
GRJWDMJBIUKXIM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 30
CAS: 2422019-91-6
CID: 162676958
Formula: C18H14Cl2F2N2Se
MW: 446.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass445.96673
Monoisotopic Mass445.96673
Topological Polar Surface Area17.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity421
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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