Harmine - Moligand™, ≥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 Fórmula: C₁₃H₁₂N₂O Peso molecular: 212.25 Beilstein Registry Number: 178813 Número CE: 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

Normal

Specifications

Sinónimos

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

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

Potent and selective inhibitor of DYRK1A (dual specificity tyrosine-phosphorylated and -regulated kinase). (IC 50 values are 0.08 (DYRK1A), 0.9 (DYRK2), 0.8 (DYRK3), 4.3 (PIM3) and 1.5 μM (CK1)). 5-HT antagonist and MAO inhibitor.

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

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

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504763320

Pubchem Sid Url

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

Sorrisos canónicos

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

SMILES isoméricas

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

WGK Alemanha

3

RTECS

UV0175000

CAS alternativo

442-51-3

Termos de entrada MeSH

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

Peso molecular

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
    • Classe Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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)

Propriedades químicas e físicas

• Ponto de fusão (°C): 262-264°C
• Peso molecular: 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