Alvelestat - Moligand™, ≥98% , Leukocyte elastase inhibitor, CAS No.848141-11-7, Leukocyte elastase inhibitor

CAS: 848141-11-7 Cat. No.: A127407 Fórmula: C₂₅H₂₂F₃N₅O₄S Peso molecular: 545.53

GRAU & PUREZA Moligand™, ≥98%

Synonyms

NCGC00378593-07 | NSC60020 | 6-Methyl-5-(1-methyl-1H-pyrazol-5-yl)-N-{[5-(methylsulfonyl)pyridin-2-yl]methyl}-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide | NCGC00254369-01 | C76706 | Alvelestat (AZD9668) | DB11863 | FT-0722953 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Alvelestat (AZD9668) is an oral, highly selective inhibitor of neutrophil elastase (NE) with IC50 and Ki of 12 nM and 9.4 nM, at least 600-fold more selective over other serine proteases.

Especificações

Sinónimos

NCGC00378593-07 | NSC60020 | 6-Methyl-5-(1-methyl-1H-pyrazol-5-yl)-N-{[5-(methylsulfonyl)pyridin-2-yl]methyl}-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide | NCGC00254369-01 | C76706 | Alvelestat (AZD9668) | DB11863 | FT-0722953 |

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

Alvelestat (AZD9668) is a novel oral inhibitor of neutrophil elastase (NE) with the pIC50 of 7 9 for Human NE.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Leukocyte elastase inhibitor

Pureza

≥98%

Propriedades do produto

ALogP

2.5

Nomes e identificadores

Pubchem Sid

528776293

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528776293

Sorrisos canónicos

CC1=C(C=C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C(=O)NCC3=NC=C(C=C3)S(=O)(=O)C)C4=CC=NN4C

IUPAC Name

6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonylpyridin-2-yl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

InChIKey

QNQZWEGMKJBHEM-UHFFFAOYSA-N

INCHI

1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)

SMILES isoméricas

CC1=C(C=C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C(=O)NCC3=NC=C(C=C3)S(=O)(=O)C)C4=CC=NN4C

Peso molecular

545.53

Reaxy-Rn

12029447

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12029447&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Trifluoromethylbenzenes Nicotinamides Pyridinones Dihydropyridines Methylpyridines Vinylogous amides Sulfones Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyrazolylpyridine - Trifluoromethylbenzene - Nicotinamide - Pyridine carboxylic acid or derivatives - Dihydropyridine - Methylpyridine - Pyridinone - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Sulfone - Sulfonyl - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Carboxylic acid derivative - Alkyl halide - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Alkyl fluoride - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrição: 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

Alvos associados (humanos)

ELANE Tclin Neutrophil elastase (3 Activities)

Discover Target: ELANE

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

ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

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

Homo sapiens (32628 Activities)

Explore this target

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: 25°C: DMSO
• Peso molecular: 545.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 545.134 Da
• Monoisotopic Mass: 545.134 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1100.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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