BAY-85-8501 - ≥99% , CAS No.1161921-82-9

CAS: 1161921-82-9 Cat. No.: B651395 Summenformel: C₂₂H₁₇F₃N₄O₃S Molekulargewicht: 474.46 PubChem CID: 66601502

GRADE & PURITY ≥99%

Synonyms

AKOS040736087 | BAY 85-8501 | SCHEMBL121431 | (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile | 1161921-82-9 | (4S)-4-(4-Cyano-2-(methylsulfonyl)phenyl)-1,2,3,4-tetrahydro-3,6-dimethyl-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

BAY-85-8501 is a selective, reversible and potent inhibitor of Human Neutrophil Elastase (HNE) , with an IC 50 of 65 pM.

In Vivo

In this model the exogenous HNE noxa is the primary cause of injury and lung hemorrhage. Based on picomolar potency against HNE as well as single digit potency versus MNE, BAY-85-8501 (29) completely prevents the development of lung injury and subsequent inflammation when administered 1 h prior to the HNE noxa. In the 0.01 mg/kg dose group, hemoglobin concentration is already significantly decreased. At a dose of 0.1 mg/kg, a significant effect on neutrophil count is observed. In this setup, efficacy is predominantly driven by potency against HNE (K i =0.08 nM). As the highly HNE-selective inhibitor BAY 85-8501 has no effect on PPE, BAY-85-8501 could not prevent the primary lung injury in this setup. Nevertheless, BAY-85-8501 could inhibit MNE, the endogenous driver of inflammation and secondary injury, although with decreased potency. Consequently, the effects of BAY-85-8501 on inflammation and secondary injury are weaker at this point, and only observed at 30-fold higher doses. Efficacy is predominantly driven by potency against MNE (K i =6 nM) in this second setup . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 65 pM (HNE)

Specifications

Synonyme

AKOS040736087 | BAY 85-8501 | SCHEMBL121431 | (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile | 1161921-82-9 | (4S)-4-(4-Cyano-2-(methylsulfonyl)phenyl)-1,2,3,4-tetrahydro-3,6-dimethyl-

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

BAY-85-8501 is a selective, reversible and potent inhibitor of Human Neutrophil Elastase (HNE) , with an IC 50 of 65 pM.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: CC1=C(C(N(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C)C3=C(C=C(C=C3)C#N)S(=O)(=O)C)C#N
• IUPAC Name: (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• InChIKey: YAJWYFPMASPAMM-HXUWFJFHSA-N
• INCHI: 1S/C22H17F3N4O3S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,31)32)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3/t20-/m1/s1
• Isomere SMILES: CC1=C([C@H](N(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C)C3=C(C=C(C=C3)C#N)S(=O)(=O)C)C#N
• Alternative CAS-Nummer: 1161921-82-9
• PubChem CID: 66601502
• MeSH-Eintrag: 4-(4-cyano-2-(methylsulfonyl)phenyl)-3,6-dimethyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile;BAY 85-8501
• Molekulargewicht: 474.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzenesulfonyl compounds Benzonitriles Pyrimidones Hydropyrimidines Sulfones Ureas Tertiary amines Nitriles Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzenesulfonyl group - Benzonitrile - Pyrimidone - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Pyrimidine - Sulfonyl - Sulfone - Urea - Tertiary amine - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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)

ELANE Tclin Neutrophil elastase (4 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 200 mg/mL (421.53 mM; Need ultrasonic)
• Molekulargewicht: 474.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 474.097 Da
• Monoisotopic Mass: 474.097 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 1030.000
• 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