| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 31 | No |
Popular Name: Amiodarone hydrochloride Amiodarone hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1951-25-3 , 19774-82-4
(2-butyl-1-benzofuran-3-yl)(4-{[2-(diethylamino)ethyl]oxy}-3,5-diiodophenyl)methanone
(2-butyl-1-benzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodophenyl]methanone
(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone
(2-Butyl-3-benzofuranyl)(4-(2-(diethylamino)ethoxy)-3,5-diidophenyl)methanone
(2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethoxy)-3,5-diiodo-phenyl]-methanone
(2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-diiodophenoxy}ethyl)diethylamine
1951-25-3; Amiodarone (USAN/INN); D02910
19774-82-4; Amiodarone hydrochloride (JP16/USAN); Ancaron (TN); Cordarone (TN); D00636
19774-82-4; Amiodarone hydrochloride; Prestwick_707
2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran
2-Butyl-3-(3,5-diiodo-4-(beta-diethylaminoethoxy)benzoyl)benzofuran
2-Butyl-3-(4'-beta-N-diethylaminoethoxy-3',5'-diiodobenzoyl)benzofuran
2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone
2-Butyl-3-benzofuranyl p-((2-diethylamino)ethoxy)-m,m-diiodophenyl ketone
2-Butyl-3-benzofuranyl p-[(2-diethylamino)ethoxy]-m,m-diiodophenyl ketone
2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran
5-18-02-00353 (Beilstein Handbook Reference)
Alphapharm Brand of Amiodarone Hydrochloride
Amiodarona [INN-Spanish];Amiodarone Base;Amiodaronum [INN-Latin]
AMIODARONE HYDROCHLORIDE; CPD000058296; SAM001246646
Armstrong Brand of Amiodarone Hydrochloride
ASTA Medica Brand of Amiodarone Hydrochloride
Berenguer Infale Brand of Amiodarone Hydrochloride
Betapharm Brand of Amiodarone Hydrochloride
ethylaminoethoxy)benzoyl]benzofuran
G Gam Brand of Amiodarone Hydrochloride
Hexal Brand of Amiodarone Hydrochloride
Ketone, 2-butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl
Ketone, 2-butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl (7CI,8CI)
L-3428; SKF-33134A; SK&F-33134-A
Leurquin Brand of Amiodarone Hydrochloride
Methanone, (2-butyl-3-benzofuranyl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)-
Methanone, (2-butyl-3-benzofuranyl)[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-
Pharma Investi Brand of Amiodarone Hydrochloride
Sanofi Winthrop Brand of Amiodarone Hydrochloride
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 8.36 | 2.42 | -36.05 | 1 | 4 | 1 | 43 | 646.327 | 11 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.76e-03 g/l | DrugBank-approved |
| therap | adrenergic agonist, coronary vasodilator, Ca channel blocker | MicroSource Spectrum |
| Therapy | alpha and beta adrenoceptor agonist; inhibits binding of 1,4-dihydropyridine to L-type Ca2+ channels; coronary vasodilat | SMDC Iconix |
| Indications | antiarrhythmic | KeyOrganics Bioactives |
| Patent Database Links | EP1438962; EP1586349; EP1634607; EP1731142; EP1764111; EP1808173; EP1990639; US2002115655; US2004254182; US2005070552; US2006199809; US2007179152; US2007184114; US2007190160; US2007207222; US2007238674; US2007243257; US2007248677; US2007258894; US20072653 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP05610a; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP05610a; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| UniProt Database Links | YSP1_YEAST | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CYSP-1-E | Cruzipain (cluster #1 Of 4), Eukaryotic | Eukaryotes | 4000 | 0.24 | Binding ≤ 10μM |
| EBP-1-E | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 25 | 0.34 | Binding ≤ 10μM |
| FDFT-1-E | Squalene Synthetase (cluster #1 Of 4), Eukaryotic | Eukaryotes | 8000 | 0.23 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 5000 | 0.24 | Binding ≤ 10μM |
| MDR1-2-E | P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 3200 | 0.25 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 1 | 0.41 | Binding ≤ 10μM |
| THA-1-E | Thyroid Hormone Receptor Alpha (cluster #1 Of 1), Eukaryotic | Eukaryotes | 650 | 0.28 | Binding ≤ 10μM |
| THB-1-E | Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 600 | 0.28 | Binding ≤ 10μM |
| CP2C8-1-E | Cytochrome P450 2C8 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1500 | 0.26 | ADME/T ≤ 10μM |
| LEF-2-B | Anthrax Lethal Factor (cluster #2 Of 2), Bacterial | Bacteria | 3500 | 0.25 | Binding ≤ 10μM |
| ERG2-2-F | C-8 Sterol Isomerase (cluster #2 Of 2), Fungal | Fungi | 62 | 0.33 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 2500 | 0.25 | Functional ≤ 10μM |
| Z50466-1-O | Trypanosoma Cruzi (cluster #1 Of 8), Other | Other | 9000 | 0.23 | Functional ≤ 10μM |
| Z80773-1-O | CHRC/5 Cell Line (cluster #1 Of 1), Other | Other | 2300 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EBP_HUMAN | Q15125 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human | 25 | 0.34 | Binding ≤ 1μM |
| ERG2_YEAST | P32352 | C-8 Sterol Isomerase, Yeast | 62 | 0.33 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 1000 | 0.27 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 1 | 0.41 | Binding ≤ 1μM |
| THA_HUMAN | P10827 | Thyroid Hormone Receptor Alpha, Human | 650 | 0.28 | Binding ≤ 1μM |
| THB_HUMAN | P10828 | Thyroid Hormone Receptor Beta-1, Human | 600 | 0.28 | Binding ≤ 1μM |
| EBP_HUMAN | Q15125 | 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human | 25 | 0.34 | Binding ≤ 10μM |
| LEF_BACAN | P15917 | Anthrax Lethal Factor, Bacan | 3500 | 0.25 | Binding ≤ 10μM |
| ERG2_YEAST | P32352 | C-8 Sterol Isomerase, Yeast | 62 | 0.33 | Binding ≤ 10μM |
| CYSP_TRYCR | P25779 | Cruzipain, Trycr | 4000 | 0.24 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 1000 | 0.27 | Binding ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 3200 | 0.25 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 1 | 0.41 | Binding ≤ 10μM |
| FDFT_HUMAN | P37268 | Squalene Synthetase, Human | 8000 | 0.23 | Binding ≤ 10μM |
| THA_HUMAN | P10827 | Thyroid Hormone Receptor Alpha, Human | 650 | 0.28 | Binding ≤ 10μM |
| THB_HUMAN | P10828 | Thyroid Hormone Receptor Beta-1, Human | 600 | 0.28 | Binding ≤ 10μM |
| Z80773 | Z80773 | CHRC/5 Cell Line | 2300 | 0.25 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1995.26231 | 0.26 | Functional ≤ 10μM |
| Z50466 | Z50466 | Trypanosoma Cruzi | 2700 | 0.25 | Functional ≤ 10μM |
| CP2C8_HUMAN | P10632 | Cytochrome P450 2C8, Human | 1500 | 0.26 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| Activation of gene expression by SREBF (SREBP) | |
| Cholesterol biosynthesis | |
| CYP2E1 reactions | |
| Nuclear Receptor transcription pathway | |
| PPARA activates gene expression | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Uptake and function of anthrax toxins | |
| Voltage gated Potassium channels | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.