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

CAS: 116839-68-0 Cat. No.: B647602 분자식: C₂₀H₂₃N₃O₂ 분자량: 337.42 PubChem CID: 11249342

GRADE & PURITY 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

개요

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

Form:Solid

IC50& Target:AChE

Specifications

동의어

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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: C[C@]12CCN([C@H]1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C
• 대체 CAS: 159652-53-6,116839-68-0
• PubChem CID: 11249342
• MeSH 용어: N-phenylcarbamoyl eseroline;N-phenylcarbamoyleseroline;phenserine;posiphen
• 분자량: 337.42

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 230 mg/mL (681.64 mM; Need ultrasonic)
• 분자량: 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