Buntanetap - Moligand™, ≥98% , CAS No.116839-68-0

CAS: 116839-68-0 Cat. No.: B647602 Fórmula: C₂₀H₂₃N₃O₂ Peso molecular: 337.42 PubChem CID: 11249342

GRAU & PUREZA Moligand™, ≥98%

Synonyms

UNII-Z0O4TJ588O | F82032 | ANVS401 | ANVS-401 | buntanetap [INN] | MS-25127 | Phenserine, (+)- | WHO 12342 | R-Phenserine | HY-16009 | Z0O4TJ588O | (+)-O-(Phenylcarbamoyl)eseroline | posiphen | SCHEMBL23874278 | Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hex

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Buntanetap ((+)-Phenserine) is a novel selective cholinesterase noncompetitive inhibitor with an IC 50 of 45.3 μM.

Form:Solid

IC50& Target:AChE

Especificações

Sinónimos

UNII-Z0O4TJ588O | F82032 | ANVS401 | ANVS-401 | buntanetap [INN] | MS-25127 | Phenserine, (+)- | WHO 12342 | R-Phenserine | HY-16009 | Z0O4TJ588O | (+)-O-(Phenylcarbamoyl)eseroline | posiphen | SCHEMBL23874278 | Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hex

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

Buntanetap ((+)-Phenserine) is a selective acetylcholinesterase inhibitor. Buntanetap is a multiple neurotoxic protein translation inhibitor, including amyloid precursor protein (APP), α-synuclein (αSYN) and huntingtin protein (HTT). Buntanetap reduces th

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C

IUPAC Name

[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate

InChIKey

PBHFNBQPZCRWQP-AZUAARDMSA-N

INCHI

1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m0/s1

SMILES isoméricas

C[C@]12CCN([C@H]1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C

CAS alternativo

159652-53-6,116839-68-0

PubChem CID

11249342

Termos de entrada MeSH

N-phenylcarbamoyl eseroline;N-phenylcarbamoyleseroline;phenserine;posiphen

Peso molecular

337.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Pyrroloindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Pyrroloindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroloindoles
• Alternative Parents: Phenylcarbamic acid esters Indoles Dialkylarylamines N-alkylpyrrolidines Pyrroles Carbamate esters Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrroloindole - Phenylcarbamic acid ester - Indole - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Pyrrole - Pyrrolidine - Carbamic acid ester - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : 230 mg/mL (681.64 mM; Need ultrasonic)
• Peso molecular: 337.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 337.179 Da
• Monoisotopic Mass: 337.179 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 507.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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