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Antifungal agent 46

CAT: 0804-HY-151566Size: 1 EachDry Ice: NoHazardous: No
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Description
Antifungal agent 46 (compound 2f) is a potent antifungal agent. Antifungal agent 46 prevents Ras signaling by inhibiting protein farnesyltransferase[1].
CAS Number
2842067-19-8
UNSPSC
12352005
Target
Farnesyl Transferase; Fungal; Ras
Type
Reference compound
Related Pathways
Anti-infection; GPCR/G Protein; MAPK/ERK Pathway; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antifungal-agent-46.html
Solubility
10 mM in DMSO
Smiles
O=C1N(C2=CC=CC(OC(F)(F)F)=C2)C[C@H](CCCC)N(CC3=CN=CN3CC4=CC=C(Br)C=C4)C1
Molecular Formula
C26H28BrF3N4O2
Molecular Weight
565.43
References & Citations
[1]Wang Y, et al. Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase. J Med Chem. 2022 Oct 11.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CAS Number2842067-19-8
PubChem CID165412423
IUPAC Name(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
Molecular FormulaC26H28BrF3N4O2
Molecular Weight565.4
XLogP6.1
Topological Polar Surface Area50.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity707
SMILES
CCCC[C@H]1CN(C(=O)CN1CC2=CN=CN2CC3=CC=C(C=C3)Br)C4=CC(=CC=C4)OC(F)(F)F
InChI
InChI=1S/C26H28BrF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
InChIKey
GQAHQWQDBPUSHR-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CAS: 2842067-19-8
CID: 165412423
Formula: C26H28BrF3N4O2
MW: 565.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.4
XLogP36.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass564.13477
Monoisotopic Mass564.13477
Topological Polar Surface Area50.6 Ų
Heavy Atom Count36
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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