icenticaftor - Moligand™, ≥98% , Cystic fibrosis transmembrane conductance regulator activator, CAS No.1334546-77-8, Cystic fibrosis transmembrane conductance regulator activator

CAS: 1334546-77-8 Cat. No.: I610920 분자식: C₁₂H₁₃F₆N₃O₃ 분자량: 361.24 PubChem CID: 58442344

GRADE & PURITY Moligand™, ≥98%

Synonyms

Icenticaftor | Qbw251 | QBW-251 | 3-Amino-6-methoxy-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-5-(trifluoromethyl)-2-pyridinecarboxamide | Icenticaftor [USAN] | AMB0BO0WFH | Icenticaftor [INN] | NVP-QBW251

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Icenticaftor (QBW251) is an orally active CFTR channel potentiator, with EC50s of 79 nM and 497 nM for F508del and G551D CFTR, respectively. Icenticaftor can be used for chronic obstructive pulmonary disease (COPD) and cystic fibrosis research.

Specifications

동의어

Icenticaftor | Qbw251 | QBW-251 | 3-Amino-6-methoxy-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-5-(trifluoromethyl)-2-pyridinecarboxamide | Icenticaftor [USAN] | AMB0BO0WFH | Icenticaftor [INN] | NVP-QBW251

사양 및 순도

Moligand™, ≥98%

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ACTIVATOR

작동 메커니즘

Cystic fibrosis transmembrane conductance regulator activator

순수함

≥98%

제품 특성

• ALogP: 2.2

이름과 식별자

• Pubchem Sid: 528768690
• 정식 스마일: C[C@](CNC(=O)C1=C(C=C(C(=N1)OC)C(F)(F)F)N)(C(F)(F)F)O
• IUPAC Name: 3-amino-6-methoxy-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
• InChIKey: USHQRIKZLHNPQR-JTQLQIEISA-N
• INCHI: 1S/C12H13F6N3O3/c1-10(23,12(16,17)18)4-20-8(22)7-6(19)3-5(11(13,14)15)9(21-7)24-2/h3,23H,4,19H2,1-2H3,(H,20,22)/t10-/m0/s1
• 이성체 SMILES: C[C@](CNC(=O)C1=C(C=C(C(=N1)OC)C(F)(F)F)N)(C(F)(F)F)O
• PubChem CID: 58442344
• 분자량: 361.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxamides
• Alternative Parents: 2-heteroaryl carboxamides Aminopyridines and derivatives Alkyl aryl ethers Vinylogous amides Tertiary alcohols Heteroaromatic compounds Secondary carboxylic acid amides Fluorohydrins Amino acids and derivatives Azacyclic compounds Primary amines Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinecarboxamide - 2-heteroaryl carboxamide - Alkyl aryl ether - Aminopyridine - Heteroaromatic compound - Vinylogous amide - Tertiary alcohol - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Fluorohydrin - Halohydrin - Azacycle - Carboxylic acid derivative - Ether - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
• 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

관련 대상(인간)

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)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2075 Activities)

Discover Target: CFTR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO: 150 mg/mL (415.24 mM), Sonification and heating to 60℃ are recommended.
• 감도: light sensitive
• 분자량: 361.240 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 361.086 Da
• Monoisotopic Mass: 361.086 Da
• Topological Polar Surface Area: 97.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 458.000
• 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