GLPG2451 - ≥99% , CAS No.2055015-61-5

CAS: 2055015-61-5 Cat. No.: G647307 Summenformel: C₁₆H₁₆F₃N₃O₅S Molekulargewicht: 419.38 PubChem CID: 124106089

GRADE & PURITY ≥99%

Synonyms

AKOS040740795 | 2055015-61-5 | 3-amino-N-[(2S)-2-hydroxypropyl]-5-[4-(trifluoromethoxy)phenyl]sulfonylpyridine-2-carboxamide | SCHEMBL18279096 | BDBM50566257 | MS-27341 | UNII-W94ID4MZ81 | 2-Pyridinecarboxamide, 3-amino-N-((2S)-2-hydroxypropyl)-5-((4-(tri

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

GLPG2451 is a cystic fibrosis transmembrane conductance regulator (CFTR) potentiator, which effectively potentiates low temperature rescued F508del CFTR with an EC 50 of 11.1 nM

In Vitro

GLPG2451 has an EC 50 value of 675 nM and an efficacy level of 147% of that of VX770 in G551D/F508del cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Cystic fibrosis transmembrane conductance regulator

Specifications

Synonyme

AKOS040740795 | 2055015-61-5 | 3-amino-N-[(2S)-2-hydroxypropyl]-5-[4-(trifluoromethoxy)phenyl]sulfonylpyridine-2-carboxamide | SCHEMBL18279096 | BDBM50566257 | MS-27341 | UNII-W94ID4MZ81 | 2-Pyridinecarboxamide, 3-amino-N-((2S)-2-hydroxypropyl)-5-((4-(tri

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

GLPG2451 is a cystic fibrosis transmembrane conductance regulator (CFTR) potentiator, which effectively potentiates low temperature rescued F508del CFTR with an EC 50 of 11.1 nM.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Aktionsart

ACTIVATOR

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: CC(CNC(=O)C1=C(C=C(C=N1)S(=O)(=O)C2=CC=C(C=C2)OC(F)(F)F)N)O
• IUPAC Name: 3-amino-N-[(2S)-2-hydroxypropyl]-5-[4-(trifluoromethoxy)phenyl]sulfonylpyridine-2-carboxamide
• InChIKey: UMOGNCVNHXWFIX-VIFPVBQESA-N
• INCHI: 1S/C16H16F3N3O5S/c1-9(23)7-22-15(24)14-13(20)6-12(8-21-14)28(25,26)11-4-2-10(3-5-11)27-16(17,18)19/h2-6,8-9,23H,7,20H2,1H3,(H,22,24)/t9-/m0/s1
• Isomere SMILES: C[C@@H](CNC(=O)C1=C(C=C(C=N1)S(=O)(=O)C2=CC=C(C=C2)OC(F)(F)F)N)O
• Alternative CAS-Nummer: 2055015-61-5
• PubChem CID: 124106089
• Molekulargewicht: 419.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Pyridinecarboxylic acids and derivatives Polyhalopyridines Phenoxy compounds Phenol ethers Methylpyridines Hydroxypyridines 2-halopyridines N-acyl amines Vinylogous amides Sulfones Heteroaromatic compounds Trihalomethanes Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Carboxylic acid amides Azacyclic compounds Aldimines Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Pyridine carboxylic acid or derivatives - Phenoxy compound - Polyhalopyridine - Phenol ether - 2-halopyridine - Methylpyridine - Hydroxypyridine - Benzenoid - Pyridine - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Sulfonyl - Sulfone - Trihalomethane - Secondary alcohol - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Imine - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Zugehörige Ziele (menschlich)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2 Activities)

Discover Target: CFTR

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

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

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 250 mg/mL (596.12 mM; Need ultrasonic)
• Molekulargewicht: 419.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 419.076 Da
• Monoisotopic Mass: 419.076 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 632.000
• 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

Häufig gestellte Fragen

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2055015-61-5, the molecular formula is C16H16F3N3O5S, and the molecular weight is 419.38 g/mol. InChIKey UMOGNCVNHXWFIX-VIFPVBQESA-N.

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.