Zamicastat - Moligand™,≥98% , Dopamine beta-hydroxylase inhibitor, CAS No.1080028-80-3, Dopamine beta-hydroxylase inhibitor

CAS: 1080028-80-3 Cat. No.: Z412408 Formule: C₂₁H₂₁F₂N₃OS Poids moléculaire: 401.5 PubChem CID: 25052630

GRADE & PURITY Moligand™, ≥98%

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

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.

Specifications

Synonymes

(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

Spécifications et pureté

Moligand™,≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Dopamine beta-hydroxylase inhibitor

Pureté

≥98%

Propriétés du produit

• ALogP: 3.2

Noms et identifiants

• Sourires canoniques: C1C(COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCNCC4=CC=CC=C4
• IUPAC Name: 4-[2-(benzylamino)ethyl]-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
• InChIKey: ZSSLCFLHEFXANG-GOSISDBHSA-N
• 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
• Isomères SMILES: C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCNCC4=CC=CC=C4
• PubChem CID: 25052630
• Poids moléculaire: 401.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 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