WAY-313170 - 10mM in DMSO , CAS No.314041-83-3

CAS: 314041-83-3 Cat. No.: W423251 Summenformel: C₁₉H₁₇ClN₂O₂S₂ Molekulargewicht: 404.93 PubChem CID: 1130540

QUALITÄT & REINHEIT 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

inhibition of hedgehog signaling and phosphodiesterase; inhibition of hedgehog signaling and phosphodiesterase.

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

5.219

Rotationsfähige Bindung

5

Namen und Kennungen

Pubchem Sid

528767869

Kanonisches Lächeln

CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)SC4=C2CCC4

IUPAC Name

10-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-11-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

InChIKey

VCFUQXJBIOJXMV-UHFFFAOYSA-N

INCHI

1S/C19H17ClN2O2S2/c1-2-22-18(24)16-13-4-3-5-15(13)26-17(16)21-19(22)25-10-14(23)11-6-8-12(20)9-7-11/h6-9H,2-5,10H2,1H3

Isomere SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)SC4=C2CCC4

PubChem CID

1130540

Molekulargewicht

404.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Thienopyrimidines Aryl alkyl ketones Benzoyl derivatives Alkylarylthioethers Pyrimidones Chlorobenzenes Aryl chlorides Thiophenes Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Thienopyrimidine - Aryl thioether - Aryl alkyl ketone - Benzoyl - Pyrimidone - Alkylarylthioether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Thiophene - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 404.900 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 404.042 Da
• Monoisotopic Mass: 404.042 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 606.000
• 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