AMIODARONE

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Synonyms
Status
Molecule Category Free-form
ATC C01BD01
UNII N3RQ532IUT
EPA CompTox DTXSID7022592

Structure

InChI Key IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Smiles CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChI
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H29I2NO3
Molecular Weight 645.32
AlogP 6.94
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 42.68
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 28.6
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C8
- - - - 32.7
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 68.3
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 36.5
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - -
Enzyme Isomerase
- - - 25-62 -
Enzyme Oxidoreductase
- - - - 0
Epigenetic regulator Eraser Lysine demethylase Jumonji domain-containing
- - - - 22-83
Epigenetic regulator Reader Plant homeodomain
- - - - 22-83
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 30 - - -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 270 - - 80
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 70
Membrane receptor
- - - 1 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 1
- 650 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 2
- 600 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 1 3-3
Homo sapiens
- 30 - 25 -18.4-83
Rattus norvegicus
- - - - 70-80
Saccharomyces cerevisiae
- - - 62 -
Trypanosoma cruzi
800 - - - -

Related Entries

Cross References

Resources Reference
ChEBI 2663
ChEMBL CHEMBL633
DrugBank DB01118
DrugCentral 176
FDA SRS N3RQ532IUT
Human Metabolome Database HMDB0015250
Guide to Pharmacology 2566
KEGG C06823
PDB BBI
PharmGKB PA448383
PubChem 2157
SureChEMBL SCHEMBL16284
ZINC ZINC000003830212
CONTENTS