TAK-071 - Moligand™, ≥98% , Muscarinic acetylcholine receptor M1 positive allosteric modulator, CAS No.1820812-16-5, Muscarinic acetylcholine receptor M1 positive allosteric modulator

CAS: 1820812-16-5 Cat. No.: T614310 Summenformel: C₂₄H₂₄FN₃O₃ Molekulargewicht: 421.46

GRADE & PURITY Moligand™, ≥98%

Synonyms

D77973 | MS-27399 | TAK-071 | GTPL12302 | 6-(4-(1H-PYRAZOL-1-YL)BENZYL)-4-FLUORO-2-((3S,4S)-4-HYDROXYTETRAHYDRO-2H-PYRAN-3-YL)-5-METHYLISOINDOLIN-1-ONE | AC-31580 | WFSARWQASFQZMG-VXKWHMMOSA-N

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

TAK-071 is a novel, potent and highly selective muscarinic acetylcholine receptor 1 (M1R) positive allosteric modulator. EC50 of TAK-071 M1R agonist activities is 520 nM.

Specifications

Synonyme

D77973 | MS-27399 | TAK-071 | GTPL12302 | 6-(4-(1H-PYRAZOL-1-YL)BENZYL)-4-FLUORO-2-((3S,4S)-4-HYDROXYTETRAHYDRO-2H-PYRAN-3-YL)-5-METHYLISOINDOLIN-1-ONE | AC-31580 | WFSARWQASFQZMG-VXKWHMMOSA-N

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

POSITIVE ALLOSTERIC MODULATOR

Mechanismus der Wirkung

Muscarinic acetylcholine receptor M1 positive allosteric modulator

Reinheit

≥98%

Produkteigenschaften

• ALogP: 2.7

Namen und Kennungen

• Pubchem Sid: 528767340
• Kanonisches Lächeln: CC1=C(C2=C(C=C1CC3=CC=C(C=C3)N4C=CC=N4)C(=O)N(C2)C5COCCC5O)F
• IUPAC Name: 4-fluoro-2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
• InChIKey: WFSARWQASFQZMG-VXKWHMMOSA-N
• INCHI: 1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1
• Isomere SMILES: CC1=C(C2=C(C=C1CC3=CC=C(C=C3)N4C=CC=N4)C(=O)N(C2)[C@H]5COCC[C@@H]5O)F
• Alternative CAS-Nummer: 1820812-16-5
• MeSH-Eintrag: 4-fluoro-2-((3S,4S)-4-hydroxytetrahydro-2H-pyran-3-yl)-5-methyl-6-(4-(1H-pyrazol-1-yl)benzyl)-2,3-dihydro-1H-isoindol-1-one;TAK-071
• Molekulargewicht: 421.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Isoindolones Isoindoles Aryl fluorides Oxanes Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Lactams Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Oxane - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Secondary alcohol - Lactam - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 421.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 421.18 Da
• Monoisotopic Mass: 421.18 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 644.000
• 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