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

CAS: 1080028-80-3 Cat. No.: Z412408 分子式: C₂₁H₂₁F₂N₃OS 分子量: 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

概要

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

同義語

(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

仕様と純度

Moligand™,≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Dopamine beta-hydroxylase inhibitor

純度

≥98%

製品の性質

• ALogP: 3.2

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCNCC4=CC=CC=C4
• PubChem CID: 25052630
• 分子量: 401.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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