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PC945

CAT: 0804-HY-117766-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-117766-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PC945, a potent, long-acting antifungal triazole, possesses activity against a broad range of both azole-susceptible and azole-resistant strains of Aspergillus fumigatus. PC945 is also a potent, tightly binding inhibitor of A. fumigatus sterol 14α-demethylase activity, CYP51A and CYP51B, with IC50s of 0.23 μM and 0.22 μM, respectively[1][2].
CAS Number
1931946-73-4
Product Name Alternative
MK-0364 (racemate)
UNSPSC
12352005
Target
Cytochrome P450; Fungal
Type
Reference compound
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/pc945.html
Purity
99.27
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(NC1=CC=C(F)C=C1)C(C=C2)=CC=C2N3CCN(C4=CC=C(OC[C@@H]5CO[C@](C6=CC=C(F)C=C6F)(CN7N=CN=C7)C5)C(C)=C4)CC3
Molecular Formula
C38H37F3N6O3
Molecular Weight
682.73
References & Citations
[1]Colley T, et al. In Vitro and In Vivo Antifungal Profile of a Novel and Long-Acting Inhaled Azole, PC945, on Aspergillus fumigatus Infection. Antimicrob Agents Chemother. 2017 Apr 24;61 (5) . pii: e02280-16.|[2]Colley T, et al. Antifungal synergy of a topical triazole, PC945, with a systemic triazole against respiratory Aspergillus fumigatus infection. Sci Rep. 2019 Jul 1;9 (1) :9482.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 3
Isoform
CYP51

Chemical Information

Opelconazole

Opelconazole is a synthetic triazole antifungal agent, with activity against a variety of pathogenic fungi that can potentially be used against invasive pulmonary aspergillosis. Upon inhalation by nebulizer, opelconazole is delivered in high concentrations to the lungs and resides in the lung tissues for a long period of time with minimal systemic exposure. Opelconazole selectively binds to and inhibits the CYP450-dependent 14-alpha-sterol demethylase in fungi, thereby preventing the production of ergosterol, which is an essential constituent of the fungal cell membrane. This results in fungal cell lysis and inhibits fungal infection in the lungs.

CAS Number1931946-73-4
PubChem CID121383526
IUPAC Name4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-(4-fluorophenyl)benzamide
Molecular FormulaC38H37F3N6O3
Molecular Weight682.7
XLogP6.4
Topological Polar Surface Area84.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count50
Formal Charge0
Complexity1090
SMILES
CC1=C(C=CC(=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
InChI
InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1
InChIKey
OSAMZQJKSCAOHA-CWRQMEKBSA-N
Chemical Structure
2D Structure
2D structure of Opelconazole
CAS: 1931946-73-4
CID: 121383526
Formula: C38H37F3N6O3
MW: 682.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight682.7
XLogP36.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass682.28792355
Monoisotopic Mass682.28792355
Topological Polar Surface Area84.8 Ų
Heavy Atom Count50
Formal Charge0
Complexity1090
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

Alternative Products

CatalogName
GCD94673-01PC945

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