ハーミン - モリガンド™, ≥98 , Inhibitor of dual specificity tyrosine phosphorylation regulated kinase 1A;Inhibitor of dual specificity tyrosine phosphorylation regulated kinase 1B, CAS No.442-51-3, Inhibitor of dual specificity tyrosine phosphorylation regulated kinase 1A;Inhibitor of dual specificity tyrosine phosphorylation regulated kinase 1B

CAS: 442-51-3 Cat. No.: H107067 分子式: C₁₃H₁₂N₂O 分子量: 212.25 Beilstein Registry Number: 178813 EC番号: 207-131-4

GRADE & PURITY Moligand™, ≥98%

Synonyms

7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole | HARMINE | HMS3885E10 | Spectrum5_001914 | 9H-Pyrido(3,4-b)indole, 7-methoxy-1-methyl- | HY-N0737A | Spectrum_001128 | 5-23-12-00237 (Beilstein Handbook Reference) | NCGC00016435-01 | NCGC00016435-03 | SMR0012332

Storage

Room temperature

Shipped In

ノーマル

Specifications

同義語

7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole | HARMINE | HMS3885E10 | Spectrum5_001914 | 9H-Pyrido(3,4-b)indole, 7-methoxy-1-methyl- | HY-N0737A | Spectrum_001128 | 5-23-12-00237 (Beilstein Handbook Reference) | NCGC00016435-01 | NCGC00016435-03 | SMR0012332

仕様と純度

モリガンド™, ≥98

生化学的・生理学的メカニズム

DYRK1A（二重特異性チロシンリン酸化・調節キナーゼ）に対する強力かつ選択的な阻害剤。(IC 50値は、0.08 (DYRK1A)、0.9 (DYRK2)、0.8 (DYRK3)、4.3 (PIM3)、1.5 μM (CK1)。5-HT拮抗薬およびMAO阻害薬。

保管条件

Room temperature

入荷

ノーマル

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of dual specificity tyrosine phosphorylation regulated kinase 1A;Inhibitor of dual specificity tyrosine phosphorylation regulated kinase 1B

注

可能な限り、溶液はその日のうちに調製し、使用すること。ただし、事前にストック溶液を調製する必要がある場合は、密栓したバイアルに分注した溶液を-20℃で保存することをお勧めします。通常、これらは1ヶ月間使用可能です。使用前、バイアルを開封する前に、製品を少なくとも1時間室温に平衡化させることをお勧めします。溶解性、使用方法、取り扱いについて、さらに詳しいアドバイスが必要ですか？詳しくは、よくある質問（FAQ）のページをご覧ください。

純度

≥98%

名前と識別子

パブケム・シド

504763320

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504763320

カノニカル・スマイル

CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC

IUPAC Name

7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

InChIKey

BXNJHAXVSOCGBA-UHFFFAOYSA-N

INCHI

1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

異性体SMILES

CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC

WGKドイツ

3

RTECS

UV0175000

代替CAS番号

442-51-3

MeSH用語

9H-Pyrido(3,4-b)indole, 7-methoxy-1-methyl-;Banisterine;Harmine;Leucoharmine;Telepathine;Yageine

分子量

212.25

Beilstein

178813

Reaxy-Rn

178813

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=178813&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 分類 Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines Indoles Anisoles Methylpyridines Alkyl aryl ethers Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - Indole - Indole or derivatives - Anisole - Methylpyridine - Alkyl aryl ether - Benzenoid - Pyridine - Heteroaromatic compound - Pyrrole - Ether - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
• External Descriptors: an alkaloid

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

関連ターゲット（人間）

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DYRK1B Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 1B (2 Activities)

Discover Target: DYRK1B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DYRK1A Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 1A (6 Activities)

Discover Target: DYRK1A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Amine oxidase [flavin-containing] A (3 Activities)

Discover Target: MAOA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CLK1 Tchem Dual specificity protein kinase CLK1 (4 Activities)

Discover Target: CLK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

NISCH Tclin Nischarin (1 Activities)

Discover Target: NISCH

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

化学的性質と物理的性質

• 融点（°C）: 262-264°C
• 分子量: 212.250 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 212.095 Da
• Monoisotopic Mass: 212.095 Da
• Topological Polar Surface Area: 37.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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