Determine the necessary mass, volume, or concentration for preparing a solution.
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Etamicastat hydrochloride (BIA 5-453 hydrochloride) is a potent and reversible dopamine-β-hydroxylase ( DBH ) inhibitor with an IC 50 value of 107 nM Etamicastat can be used in the research of cardiovascular diseases .
In Vitro
Etamicastat blocks the hERG current amplitude with an IC 50 value of 44 μg/mL (141 μM). MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
Etamicastat (100 mg/kg; administered intraperitoneally) leads to a significant reduction of noradrenaline levels in heart with concomitant increasing in dopamine levels . Etamicastat (50 mg/kg; a single oral administration) exhibits moderate oral bioavailability (64%), C max (4.9 nM), and terminal elimination half-lives (T 1/2 =3.7 h) in male Wistar rats . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: NMRi mice Dosage: 100 mg/kg Administration: Administered intraperitoneally Result: Led to a significant reduction of noradrenaline levels (36% control) in heart with concomitant increasing in dopamine levels (850% of control). Animal Model: Male Wistar rats Dosage: 50 mg/kg (Pharmacokinetic Analysis) Administration: Orally administered with at a dose volume of 10 mL/kg Result: Oral bioavailability (64%), C max (4.9 nM), and (T 1/2 =3.7 h).
Form:Solid
IC50& Target:IC50: 107 nM (DBH)
| Sonrisas canónicas | C1C(COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN.Cl |
|---|---|
| IUPAC Name | 4-(2-aminoethyl)-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione;hydrochloride |
| InChIKey | CKRDOSZCFINPAD-RFVHGSKJSA-N |
| INCHI | 1S/C14H15F2N3OS.ClH/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21;/h3,5-6,11H,1-2,4,7,17H2,(H,18,21);1H/t11-;/m1./s1 |
| Isómeros SMILES | C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN.Cl |
| CAS alternativo | 677773-32-9 |
| PubChem CID | 10450386 |
| Peso molecular | 347.81 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Benzopyrans |
| Subclass | 1-benzopyrans |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-benzopyrans |
| Alternative Parents | 2-arylethylamines Aralkylamines Alkyl aryl ethers N-substituted imidazoles Imidazolethiones Benzenoids Aryl fluorides Heteroaromatic compounds Thioureas Oxacyclic compounds Azacyclic compounds Organofluorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-benzopyran - 2-arylethylamine - Alkyl aryl ether - Aralkylamine - Aryl fluoride - Aryl halide - Benzenoid - Imidazole-2-thione - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Thiourea - Oxacycle - Azacycle - Ether - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Organosulfur compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
| External Descriptors | Not available |
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| Solubilidad | DMSO : 100 mg/mL (287.51 mM; Need ultrasonic) H2O : 16.67 mg/mL (47.93 mM; Need ultrasonic) |
|---|---|
| Peso molecular | 347.800 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 347.067 Da |
| Monoisotopic Mass | 347.067 Da |
| Topological Polar Surface Area | 82.600 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 448.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |