ALBACONAZOLE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: YDW24Y8IAB

Structure
InChI Key UHIXWHUVLCAJQL-MPBGBICISA-N
Smile C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H16ClF2N5O2
Molecular Weight 431.83
AlogP 3.07
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 85.83
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 30.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Lanosterol 14-alpha demethylase inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- 60300 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 13000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 10400 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 31700 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 40 - - -
Enzyme Oxidoreductase
- 1 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 34860 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Vulvovaginitis 2 D014848 ClinicalTrials
Onychomycosis 2 D014009 ClinicalTrials
Tinea Pedis 1 D014008 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL298817
DrugBank DB12073
EPA CompTox DTXSID3058244
FDA SRS YDW24Y8IAB
PubChem 208952
SureChEMBL SCHEMBL1262830
ZINC ZINC000000602086
CONTENTS