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Antifungal agent 84

CAT: 0931-T74272-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74272-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2901064-07-9
Target
Antifungal, Others
Related Pathways
Others, Microbiology/Virology
Bioactivity
Antibacterial Agent 84, an antifungal compound, effectively inhibits candidiasis through a CNB1-dependent mechanism and reduces the viability of the C. albicans biofilm [1].
Smiles
Fc1ccc2N(CCCn3nnc(n3)-c3ccccc3Cl)C(=O)CN=C(c3ccccc3Br)c2c1
Molecular Formula
C25H19BrClFN6O
Molecular Weight
553.81
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antifungal agent 84
CAS Number2901064-07-9
PubChem CID168277587
IUPAC Name5-(2-bromophenyl)-1-[3-[5-(2-chlorophenyl)tetrazol-2-yl]propyl]-7-fluoro-3H-1,4-benzodiazepin-2-one
Molecular FormulaC25H19BrClFN6O
Molecular Weight553.8
XLogP5.9
Topological Polar Surface Area76.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity776
SMILES
C1C(=O)N(C2=C(C=C(C=C2)F)C(=N1)C3=CC=CC=C3Br)CCCN4N=C(N=N4)C5=CC=CC=C5Cl
InChI
InChI=1S/C25H19BrClFN6O/c26-20-8-3-1-6-17(20)24-19-14-16(28)10-11-22(19)33(23(35)15-29-24)12-5-13-34-31-25(30-32-34)18-7-2-4-9-21(18)27/h1-4,6-11,14H,5,12-13,15H2
InChIKey
OHEVFXREOTXUEU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 84
CAS: 2901064-07-9
CID: 168277587
Formula: C25H19BrClFN6O
MW: 553.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.8
XLogP35.9
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
Complexity776
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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