Albaconazole

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Albaconazole
Accession Number
DB12073
Type
Small Molecule
Groups
Investigational
Description

Albaconazole has been used in trials studying the basic science of Onychomycosis.

Structure
Thumb
Synonyms
Not Available
External IDs
UR-9825 / W-0027 / W0027
Categories
UNII
YDW24Y8IAB
CAS number
187949-02-6
Weight
Average: 431.83
Monoisotopic: 431.0960588
Chemical Formula
C20H16ClF2N5O2
InChI Key
UHIXWHUVLCAJQL-MPBGBICISA-N
InChI
InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1
IUPAC Name
7-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-one
SMILES
C[[email protected]@H](N1C=NC2=CC(Cl)=CC=C2C1=O)[[email protected]](O)(CN1C=NC=N1)C1=CC=C(F)C=C1F

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
AtorvastatinThe risk or severity of adverse effects can be increased when Albaconazole is combined with Atorvastatin.Approved
CerivastatinThe risk or severity of adverse effects can be increased when Albaconazole is combined with Cerivastatin.Withdrawn
FluvastatinThe risk or severity of adverse effects can be increased when Albaconazole is combined with Fluvastatin.Approved
LovastatinThe risk or severity of adverse effects can be increased when Albaconazole is combined with Lovastatin.Approved, Investigational
MevastatinThe risk or severity of adverse effects can be increased when Albaconazole is combined with Mevastatin.Experimental
PitavastatinThe risk or severity of adverse effects can be increased when Albaconazole is combined with Pitavastatin.Approved
PravastatinThe risk or severity of adverse effects can be increased when Albaconazole is combined with Pravastatin.Approved
RosuvastatinThe risk or severity of adverse effects can be increased when Albaconazole is combined with Rosuvastatin.Approved
SimvastatinThe risk or severity of adverse effects can be increased when Albaconazole is combined with Simvastatin.Approved
UbidecarenoneThe risk or severity of adverse effects can be increased when Albaconazole is combined with Ubidecarenone.Approved, Investigational, Nutraceutical
VemurafenibThe risk or severity of QTc prolongation can be increased when Vemurafenib is combined with Albaconazole.Approved
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
208952
PubChem Substance
347828382
ChemSpider
181045
BindingDB
50011477
ChEMBL
CHEMBL298817

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceOnychomycosis1
1CompletedTreatmentTinea Pedis1
2CompletedTreatmentOnychomycosis1
2TerminatedTreatmentCandidiasis Vulvaginitis1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0245 mg/mLALOGPS
logP2.05ALOGPS
logP2.82ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)12.6ChemAxon
pKa (Strongest Basic)2.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.61 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity120.08 m3·mol-1ChemAxon
Polarizability39.89 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolines
Alternative Parents
Phenylpropanes / Pyrimidones / Fluorobenzenes / Aryl chlorides / Aryl fluorides / Triazoles / Tertiary alcohols / Heteroaromatic compounds / Lactams / Azacyclic compounds
show 7 more
Substituents
Quinazoline / Phenylpropane / Fluorobenzene / Halobenzene / Pyrimidone / Benzenoid / Aryl fluoride / Aryl halide / Aryl chloride / Pyrimidine
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:18 / Updated on December 01, 2017 16:27