General
Preferred name
itraconazole
Synonyms
ITRACONAZOLE HYDROCHLORIDE ()
Sporanox-Pulse ()
Sporanox ()
Sporanox I.V. ()
R51211 ()
Itraconazole (Sporanox) ()
Itraconazole?(R 51211) ()
R 51211 ()
Itraconazole-d5 ()
P&D ID
PD009766
CAS
84604-65-9
84625-61-6
1217510-38-7
Tags
natural product
drug
available
Drug Status
investigational
approved
Drug indication
Fungal infection
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Itraconazole is an antimycotic drug. It inhibits fungal cytochrome P450 enzymes. It has been reported to exhibit antiviral activity towards SARS-CoV-2 (in VERO-E6 cells), potentially via inhibition of the virus' main protease (M-Pro, 3CL-Pro). (GtoPdb)
Compound Sets
17
AdooQ Bioactive Compound Library
A10489
Cayman Chemical Bioactives
13288
25219
CeMM library of unique drugs (CLOUD)
DrugBank
DB01167
DrugBank Approved Drugs
DB01167
DrugMAP
DMCR1MV
DrugMAP Approved Drugs
DMCR1MV
Enamine BioReference Compounds
EU-OPENSCREEN Bioactive Compound Library
EOS100836
Guide to Pharmacology
11426
LSP-MoA library (Laboratory of Systems Pharmacology)
CHEMBL22587
MedChem Express Bioactive Compound Library
HY-17514
NCATS Inxight Approved Drugs
304NUG5GF4
NPC Screening Collection
Selleckchem Bioactive Compound Library
Itraconazole(Sporanox)
TargetMol Bioactive Compound Library
T1011
The Spectrum Collection
External IDs
34
Properties
(calculated by RDKit )
Molecular Weight
704.24
Hydrogen Bond Acceptors
12
Hydrogen Bond Donors
0
Rotatable Bonds
11
Ring Count
7
Aromatic Ring Count
5
cLogP
5.58
TPSA
104.7
Fraction CSP3
0.37
Chiral centers
3.0
Largest ring
6.0
QED
0.17
Structural alerts
3
aggregator (Aggregator Advisor)
Aggregators
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
aggregator (ZINC)
Aggregators
Related compounds
Custom attributes
(extracted from source data)
MOA
fungal lanosterol 14-alpha demethylase inhibitor
P450 inhibitor
Target
Cytochrome P450 51
CYP3A4
antibiotic
Bacterial
Cytochrome P450
Fungal
Hedgehog
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)
Pathway
Metabolism
Anti-infection
Autophagy
Metabolic Enzyme/Protease
Stem Cell/Wnt
Therapeutic Class
Antifungal Agents
Source data