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Etamicastat (hydrochloride)

CAT: 0804-HY-14838A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-14838A-01Size:5 mg
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Description
Etamicastat hydrochloride (BIA 5-453 hydrochloride) is a potent and reversible dopamine-β-hydroxylase (DBH) inhibitor with an IC50 value of 107 nM[1]. Etamicastat can be used in the research of cardiovascular diseases[2].
CAS Number
677773-32-9
Product Name Alternative
BIA 5-453 (hydrochloride)
UNSPSC
12352005
Hazard Statement
H319
Target
Dopamine β-hydroxylase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/etamicastat-hydrochloride.html
Purity
98.14
Solubility
DMSO : 100 mg/mL (ultrasonic) |H2O : 16.67 mg/mL (ultrasonic)
Smiles
FC1=CC(F)=C2OC[C@@H](CC2=C1)N3C(CCN)=CNC3=S.[H]Cl
Molecular Formula
C14H16ClF2N3OS
Molecular Weight
347.81
Precautions
P264-P280-P305+P351+P338
References & Citations
[1]Loureiro AI, et al. Etamicastat, a new dopamine-ß-hydroxylase inhibitor, pharmacodynamics and metabolism in rat. Eur J Pharmacol. 2014 Oct 5;740:285-94.|[2]ManuelVaz-da-Silva, et al. Cardiac safety profile of etamicastat, a novel peripheral selective dopamine-β-hydroxylase inhibitor in non-human primates, human young and elderly healthy volunteers and hypertensive patients. IJC Metabolic & Endocrine. 2015 Jun; (7) : 10-24
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
Phase 1

Chemical Information

(R)-5-(2-Aminoethyl)-1-(6,8-difluorochroman-3-yl)-1H-imidazole-2(3H)-thione hydrochloride
CAS Number677773-32-9
PubChem CID10450386
IUPAC Name4-(2-aminoethyl)-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione;hydrochloride
Molecular FormulaC14H16ClF2N3OS
Molecular Weight347.8
Topological Polar Surface Area82.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity448
SMILES
C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN.Cl
InChI
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
InChIKey
CKRDOSZCFINPAD-RFVHGSKJSA-N
Chemical Structure
2D Structure
2D structure of (R)-5-(2-Aminoethyl)-1-(6,8-difluorochroman-3-yl)-1H-imidazole-2(3H)-thione hydrochloride
CAS: 677773-32-9
CID: 10450386
Formula: C14H16ClF2N3OS
MW: 347.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight347.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass347.0670673
Monoisotopic Mass347.0670673
Topological Polar Surface Area82.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity448
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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