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Etamicastat

CAT: 0931-T11238-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T11238-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
760173-05-5
Target
Dehydrogenase, Hydroxylase
Related Pathways
Metabolism
Bioactivity
Etamicastat can be used in the research of cardiovascular diseases. Etamicastat (BIA 5-453) is a potent and reversible dopamine-β-hydroxylase (DBH) inhibitor with an IC50 value of 107 nM.
Smiles
C(CN)C=1N([C@@H]2CC=3C(OC2)=C(F)C=C(F)C3)C(=S)NC1
Molecular Formula
C14H15F2N3OS
Molecular Weight
311.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Etamicastat

Etamicastat is under investigation in clinical trial NCT02840565 (Tolerability, Pharmacokinetics and Pharmacodynamics of Six Multiple Rising Dose Regimens of BIA 5-453).

CAS Number760173-05-5
PubChem CID10450387
IUPAC Name4-(2-aminoethyl)-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
Molecular FormulaC14H15F2N3OS
Molecular Weight311.35
XLogP1.2
Topological Polar Surface Area82.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity448
SMILES
C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN
InChI
InChI=1S/C14H15F2N3OS/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)/t11-/m1/s1
InChIKey
CWWWTTYMUOYSQA-LLVKDONJSA-N
Chemical Structure
2D Structure
2D structure of Etamicastat
CAS: 760173-05-5
CID: 10450387
Formula: C14H15F2N3OS
MW: 311.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight311.35
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass311.09038961
Monoisotopic Mass311.09038961
Topological Polar Surface Area82.6 Ų
Heavy Atom Count21
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 Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5766618Etamicastat
A21132-10Etamicastat 10mg
A21132-5Etamicastat 5mg
MBS5766619Etamicastat hydrochloride
HY-14838A-01Etamicastat (hydrochloride)
A21132-1Etamicastat 1mg
A21132-50Etamicastat 50mg
A21132-100Etamicastat 100mg
A21132-25Etamicastat 25mg

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