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Zamicastat , Dopamine beta-hydroxylase inhibitor, CAS No.1080028-80-3, Dopamine beta-hydroxylase inhibitor

In stock
Item Number
Z412408
Grouped product items
SKU Size
Availability
Price Qty
Z412408-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$271.90
Z412408-25mg
25mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$1,224.90

Basic Description

Synonyms (R)-5-(2-(benzylamino)ethyl)-1-(6,8-difluorochroman-3-yl)-1H-imidazole-2(3H)-thione | BIA 5-1058 | EX-A3318 | 4-[2-(benzylamino)ethyl]-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione | UNII-YLU32D0DNV | ZSSLCFLHEFXANG-GOSISDBHSA-N
Biochemical and Physiological Mechanisms Zamicastat (BIA 5-1058) is an inhibitor of dopamine β-hydroxylase (DBH) that could cross the blood-brain barrier (BBB) and cause central as well as peripheral effects. Zamicastat is also a concentration-dependent dual\xa0P-gp\xa0and\xa0BCRP\xa0inhibitor w
Storage Temp Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type INHIBITOR
Mechanism of action Dopamine beta-hydroxylase inhibitor
Product Description

Information

Zamicastat (BIA 5-1058) is an inhibitor of dopamine β-hydroxylase (DBH) that could cross the blood-brain barrier (BBB) and cause central as well as peripheral effects. Zamicastat is also a concentration-dependent dual P-gp and BCRP inhibitor with IC50 of 73.8 μM and 17.0 μM, respectively. Zamicastat reduces high blood pressure.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organoheterocyclic compounds
Class Benzopyrans
Subclass 1-benzopyrans
Intermediate Tree Nodes Not available
Direct Parent 1-benzopyrans
Alternative Parents Phenylmethylamines  Benzylamines  Aralkylamines  Alkyl aryl ethers  N-substituted imidazoles  Imidazolethiones  Aryl fluorides  Heteroaromatic compounds  Thioureas  Oxacyclic compounds  Dialkylamines  Azacyclic compounds  Organofluorides  Hydrocarbon derivatives  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents 1-benzopyran - Benzylamine - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidazole-2-thione - N-substituted imidazole - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Thiourea - Azacycle - Oxacycle - Secondary amine - Secondary aliphatic amine - Ether - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Amine - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
Description 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

Product Properties

ALogP 3.2

Names and Identifiers

IUPAC Name 4-[2-(benzylamino)ethyl]-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
INCHI InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1
InChIKey ZSSLCFLHEFXANG-GOSISDBHSA-N
Smiles C1C(COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCNCC4=CC=CC=C4
Isomeric SMILES C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCNCC4=CC=CC=C4
PubChem CID 25052630
Molecular Weight 401.5

Certificates(CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Molecular Weight 401.500 g/mol
XLogP3 3.200
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 6
Exact Mass 401.137 Da
Monoisotopic Mass 401.137 Da
Topological Polar Surface Area 68.600 Ų
Heavy Atom Count 28
Formal Charge 0
Complexity 584.000
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 1

Solution Calculators

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