OTESECONAZOLE

Search structure
Synonyms:
Status: Approved (2022)
Entry Type: Small molecule
Molecule Category: Parent
UNII: VHH774W97N

Structure
InChI Key IDUYJRXRDSPPRC-NRFANRHFSA-N
Smile O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
InChI
InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16F7N5O2
Molecular Weight 527.4
AlogP 4.63
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 85.95
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 72000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 99000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 65000-65000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Candidiasis, Vulvovaginal 3 D002181 ClinicalTrials
Tinea Pedis 2 D014008 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3311228
DrugBank DB13055
FDA SRS VHH774W97N
PDB VT1
PubChem 77050711
SureChEMBL SCHEMBL17113021
ZINC ZINC000167574450
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