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Antifungal agent 122

CAT: 0931-T201245-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T201245-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3054212-80-2
Target
Antifungal, Cytochromes P450
Related Pathways
Metabolism, Microbiology/Virology
Bioactivity
Antifungalagent 122 (compound 201), a potent and broad-spectrum antifungal agent, prevents the phase shift in fungi and the formation of fungal biofilms. This compound effectively inhibits the enzymatic activity of CYP3A4-M and CYP3A4-T, with IC50 values of 2.11 and 4.53 μM, respectively. Notably, Antifungalagent 122 exhibits no cytotoxicity.
Smiles
[C@](CN1C=NC=N1)([C@H](N(CC2=CC=C(C#CC3=C(F)C=C(F)C=C3)C=C2)C)C)(O)C4=C(F)C=C(F)C=C4
Molecular Formula
C28H24F4N4O
Molecular Weight
508.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antifungal agent 122
CAS Number3054212-80-2
PubChem CID172652656
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]methyl-methylamino]-1-(1,2,4-triazol-1-yl)butan-2-ol
Molecular FormulaC28H24F4N4O
Molecular Weight508.5
XLogP5
Topological Polar Surface Area54.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity800
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N(C)CC3=CC=C(C=C3)C#CC4=C(C=C(C=C4)F)F
InChI
InChI=1S/C28H24F4N4O/c1-19(28(37,16-36-18-33-17-34-36)25-12-11-24(30)14-27(25)32)35(2)15-21-5-3-20(4-6-21)7-8-22-9-10-23(29)13-26(22)31/h3-6,9-14,17-19,37H,15-16H2,1-2H3/t19-,28-/m1/s1
InChIKey
PAWURIHEINFAKS-WHLCRQNOSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 122
CAS: 3054212-80-2
CID: 172652656
Formula: C28H24F4N4O
MW: 508.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight508.5
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass508.18862405
Monoisotopic Mass508.18862405
Topological Polar Surface Area54.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity800
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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