Albaconazole
Basic information
- CAS
187949-02-6- Standard SMILES
C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F- InChIKey
UHIXWHUVLCAJQL-MPBGBICISA-N- Molecular formula
- C20H16ClF2N5O2
- Average molar mass
- 431.8 g/mol
- Monoisotopic mass
- 431.09605887
Overview
Albaconazole has been used in trials studying the basic science of Onychomycosis.
Names & identifiers
- Preferred name
- Albaconazole
- IUPAC
- 7-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
- English name
- Albaconazole
- Molecular formula
- C20H16ClF2N5O2
- Molecular weight
- 431.82
Names & synonyms
ALBACONAZOLE187949-02-6UR-9825AlbaconazolYDW24Y8IABW-00277-Chloro-3-((1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl)quinazolin-4(3H)-one7-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-oneDTXSID3058244W00274(3H)-Quinazolinone, 7-chloro-3-((1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl)-4(3H)-Quinazolinone, 7-chloro-3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-
Show more names
W 0027Albaconazole, UR-98257-Chloro-3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-Methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4(3H)-quinazolinone
7-chloro-3-(2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl)quinazolin-4(3H)-onealbaconazolum7-Chloro-3-((2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl)quinazolin-4-one7-chloro-3-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]quinazolin-4(3h)-oneRefChem:553265DTXCID70320567-chloro-3-((2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl)-3,4-dihydroquinazolin-4-one7-Chloro-3-((2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl)quinazolin-4(3H)-one
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 673
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 124 · 124-126°C
- Boiling point
- 658.9 · 658.9±65.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Sparingly)
- form
- Solid
- pka
- 11 · 11+-.0.29(Predicted)
- color
- White to Pale Yellow
- FDA UNII
- 24 Y8IAB · YDW24Y8IAB
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.
Applications
DescriptionAlbaconazole (UR-9825) is a new triazole with a potent, broad spectrum of antifungal activity, good pharmacokinetics, and excellent oral bioavailability. Its in vitro activity against Scedosporium prolificans and Paecilomyces distinguishes it from other new triazoles. Current information is largely based on limited in vitro and animal studies; the highest level clinical trial evidence comes from a phase II study on treatment of vulvovaginitis.
UsesAn antifungal agent as neuroprotectant.
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2 records
Compound notes
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