| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 22 | Yes |
Popular Name: Benzbromarone Benzbromarone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 117976-90-6 , 125814-23-5 , 1507-97-7 , 3562-84-3 , [3562-84-3]
(2-Ethyl-3-benzofuranyl)-(3,5-dibrom-4-hydroxyphenyl)keton
(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
1-cyclopentyl-4-methoxybenzene
2-Ethyl-3-(3,5-dibrom-4-hydroxybenzoyl)benzofuran
3, 5-Dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone
3,5-Dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone
3-(3,5-Dibromo-4-hydroxybenzoyl)-2-ethylbenzofuran
3-[3,5-DIBROMO-4-HYDROXYBENZOYL]-2-ETHYLBENZOFURAN
3-[3,5-DIBROMO-4-HYDROXYBENZOYL]-2-ETHYLBENZOFURAN; Benzbromarone; CPD000058310; SAM001246877
3-[3,5-DIBROMO-4-HYDROXYBENZOYL]-2-ETHYLBENZOFURAN; CPD000058310; SAM001246877
3562-84-3; Benzbromarone (JP16/USAN/INN); D01056; Uroleap (TN)
3562-84-3; Benzbromarone; Prestwick_709
Benzbromaron (JAN); Benzbromarone (BAN
Benzbromarone ratiopharm Brand
Benzofuran, 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-
CPD000058310; 3-[3,5-DIBROMO-4-HYDROXYBENZOYL]-2-ETHYLBENZOFURAN
Heumann Brand of Benzbromarone
KETONE, 3,5-DIBROMO-4-HYDROXYPHENYL 2-ETHYL-3-BENZOFURANYL
Methanone, (3,5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-
ratiopharm Brand of Benzbromarone
Sanofi Winthrop Brand of Benzbromarone
| 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) | 5.70 | 9.21 | -37.09 | 0 | 3 | -1 | 53 | 423.08 | 3 | ↓ |
| Mid Mid (pH 6-8) | 5.70 | 8.44 | -7.37 | 1 | 3 | 0 | 50 | 424.088 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| UniProt Database Links | AK1C1_MACFA; AK1C4_MACFU | ChEBI |
| Patent Database Links | EP0970694; EP0984012; EP1104760; EP1229034; EP1698635; EP1889847; US2004261190; US2005032724; US2005059686; US2006270676; US2006270681; WO2007115822 | ChEBI |
| Indications | gout, Uricosuric agent | KeyOrganics Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : B5774 | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| Target | P450 (e.g. CYP17) | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: B5774 | NIH Clinical Collection via PubChem |
| Therapy | uricosuric | SMDC Pharmakon |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1C1-1-E | Aldo-keto Reductase Family 1 Member C1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 48 | 0.47 | Binding ≤ 10μM |
| MRP1-1-E | Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4000 | 0.34 | Binding ≤ 10μM |
| S22AC-1-E | Solute Carrier Family 22 Member 12 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 35 | 0.47 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 19 | 0.49 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3700 | 0.35 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1C1_HUMAN | Q04828 | Aldo-keto Reductase Family 1 Member C1, Human | 48 | 0.47 | Binding ≤ 1μM |
| MRP1_HUMAN | P33527 | Multidrug Resistance-associated Protein 1, Human | 190 | 0.43 | Binding ≤ 1μM |
| S22AC_HUMAN | Q96S37 | Solute Carrier Family 22 Member 12, Human | 26 | 0.48 | Binding ≤ 1μM |
| AK1C1_HUMAN | Q04828 | Aldo-keto Reductase Family 1 Member C1, Human | 48 | 0.47 | Binding ≤ 10μM |
| MRP1_HUMAN | P33527 | Multidrug Resistance-associated Protein 1, Human | 190 | 0.43 | Binding ≤ 10μM |
| S22AC_HUMAN | Q96S37 | Solute Carrier Family 22 Member 12, Human | 26 | 0.48 | Binding ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 3700 | 0.35 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 19 | 0.49 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| ABC-family proteins mediated transport | |
| Cobalamin (Cbl, vitamin B12) transport and metabolism | |
| CYP2E1 reactions | |
| Organic anion transport | |
| Retinoid metabolism and transport | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of bile acids and bile salts via 24-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.