General
Preferred name
ketoconazole
Synonyms
R-41400 ()
(¡À)-Ketoconazol ()
(??)-Ketoconazol ()
Extina ()
Xolegel ()
Ketoconazol ()
R 41400 ()
(+)-Ketoconazol ()
(+)-R 41400 ()
(+)-Ketoconazole ()
Ketoconazole (R 41400) ()
Ketoconazole-d3 ()
P&D ID
PD002698
CAS
65277-42-1
142128-59-4
1217766-70-5
Tags
available
drug
Drug indication
Fungal infection
Drug Status
approved
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION
Potent inhibitor of cytochrome P450c17 enzyme; antifungal agent
(LOPAC library)
DESCRIPTION
Cytochrome P450c17 inhibitor
(Tocriscreen Total)
DESCRIPTION
EGFR kinase inhibitor. Also estrogen and PPARgamma ligand
(Tocris Bioactive Compound Library)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Cell lines
2
Organisms
5
Compound Sets
15
AdooQ Bioactive Compound Library
CZ-OPENSCREEN Bioactive Library
DrugMAP
DrugMAP Approved Drugs
LOPAC library
NIH Clinical Collections (NCC)
Novartis Chemogenetic Library (NIBR MoA Box)
Prestwick Chemical Library
ReFrame library
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
Tocris Bioactive Compound Library
Tocriscreen Total
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
43
Molecular Weight
530.15
Hydrogen Bond Acceptors
7
Hydrogen Bond Donors
0
Rotatable Bonds
7
Ring Count
5
Aromatic Ring Count
3
cLogP
4.21
TPSA
69.06
Fraction CSP3
0.38
Chiral centers
2.0
Largest ring
6.0
QED
0.46
Structural alerts
1
anil_di_alk_C(246)
c:1:c:c(:c:c:c:1-[#8]-[#6;X4])-[#7;$([#7!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])]
PAINS Family A
Related compounds
Custom attributes
(extracted from source data)
Selectivity
Cytochrome P450c17
Pathway
Immunology/Inflammation
Metabolism
Anti-infection
GPCR/G protein
MAPK/ERK Pathway
Metabolic Enzyme/Protease
Target
12-hydroxylase
17-hydroxylase
Steroid 21-hydroxylase
Testosterone 6 beta-hydroxylase
Cyclosporine oxidase
CYP24A1
CYP3A4
Bacterial
Fungal
Ras
Androgen Receptor,Fungal,P450 (e.g. CYP17)
Primary Target
Cytochrome P450
MOA
Hydroxylase inhibitor
NADPH-oxidase inhibitor
P450 inhibitor
Inhibitor
Antifungal
CYP inhibitor
"Antifungal
CYP inhibitor"
Member status
member
Therapeutic Class
Antifungal Agents
Source data
