WAY-112895 - 10mM in DMSO , CAS No.78439-89-1

CAS: 78439-89-1 Cat. No.: W425948 Summenformel: C₁₈H₁₉N₃O₃S Molekulargewicht: 357.43 PubChem CID: 1099011

QUALITÄT & REINHEIT 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Antimicrobial and Antioxidant Activity; altering the lifespan of a eukaryotic organism.

Spezifikationen

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Produkteigenschaften

ALogP

1.896

HBD-Zahl

1

Rotationsfähige Bindung

4

Namen und Kennungen

Pubchem Sid

528767716

Kanonisches Lächeln

CC1=CC=C(C=C1)S(=O)(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C

IUPAC Name

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide

InChIKey

NNMNPMAXQJPMDB-UHFFFAOYSA-N

INCHI

1S/C18H19N3O3S/c1-13-9-11-16(12-10-13)25(23,24)19-17-14(2)20(3)21(18(17)22)15-7-5-4-6-8-15/h4-12,19H,1-3H3

Isomere SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C

PubChem CID

1099011

Molekulargewicht

357.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: P-toluenesulfonamides Benzenesulfonamides Benzenesulfonyl compounds Pyrazolones Organosulfonamides Vinylogous amides Heteroaromatic compounds Aminosulfonyl compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - P-toluenesulfonamide - Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Toluene - Monocyclic benzene moiety - Pyrazolinone - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Aminosulfonyl compound - Vinylogous amide - Lactam - Azacycle - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 357.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 357.115 Da
• Monoisotopic Mass: 357.115 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 639.000
• 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