bamocaftor - Moligand™ , Cystic fibrosis transmembrane conductance regulator positive modulator, CAS No.2204245-48-5, Cystic fibrosis transmembrane conductance regulator positive modulator

CAS: 2204245-48-5 Cat. No.: B607923 Peso molecular: 591.6 PubChem CID: 134393443

GRADE & PURITY Moligand™

Synonyms

beta-O-Methoxyphenyl acrolein | Bamocaftor [USAN] | N-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide | AKOS040750705 | WHO 11167 | MS-30528 | VX 659 pound>>VX659

Storage

Room temperature

Specifications

Sinónimos

beta-O-Methoxyphenyl acrolein | Bamocaftor [USAN] | N-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2, 2, 4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide | AKOS040750705 | WHO 11167 | MS-30528 | VX 659 pound>>VX659

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

POSITIVE MODULATOR

Mecanismo de acción

Cystic fibrosis transmembrane conductance regulator positive modulator

Propiedades del producto

• ALogP: 5.9

Nombres e identificadores

• Sonrisas canónicas: C[C@@H]1CN(C(C1)(C)C)c1nc(ccc1C(=O)NS(=O)(=O)c1ccccc1)n1ccc(n1)OCCC1(CC1)C(F)(F)F
• IUPAC Name: N-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• InChIKey: IGEOJNMYRZUKIK-IBGZPJMESA-N
• INCHI: 1S/C28H32F3N5O4S/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37)/t19-/m0/s1
• Isómeros SMILES: C[C@H]1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCCC4(CC4)C(F)(F)F)C(=O)NS(=O)(=O)C5=CC=CC=C5)(C)C
• PubChem CID: 134393443
• Peso molecular: 591.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Benzenesulfonamides Nicotinamides Benzenesulfonyl compounds Dialkylarylamines Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Vinylogous amides Pyrrolidines Pyrazoles Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-pyrazolylpyridine - Benzenesulfonamide - Benzenesulfonyl group - Pyridine carboxylic acid or derivatives - Pyridinecarboxamide - Nicotinamide - Dialkylarylamine - Aminopyridine - Alkyl aryl ether - Imidolactam - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrolidine - Pyrazole - Azole - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• 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

Objetivos asociados (humanos)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (0 Activities)

Discover Target: CFTR

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

Propiedades químicas y físicas

• Peso molecular: 591.600 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 591.213 Da
• Monoisotopic Mass: 591.213 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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