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

CAS: 848141-11-7 Cat. No.: A127407 Molecular Weight: 545.53

GRADE & PURITY 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

Overview

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.

Specifications

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 |

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Leukocyte elastase inhibitor

Purity

≥98%

Product Properties

• ALogP: 2.5

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: 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
• Molecular Weight: 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
    • Class Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 25°C: DMSO
• Molecular Weight: 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