WAY-321539 - 10mM in DMSO , CAS No.332074-13-2

CAS: 332074-13-2 Cat. No.: W423404 Formula: C₁₅H₁₅N₅O₂ Peso molecolare: 297.3119 PubChem CID: 135463175

QUALITÀ & PUREZZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

inhibitors of the STAT3 pathway

Specifiche

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

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Proprietà del prodotto

ALogP

3.047

Conteggio HBD

2

Legame rotabile

3

Nomi e identificatori

Pubchem Sid

528767882

Sorrisi canonici

CC1=CC(=O)NC(=N1)NC2=NC(=C3C=CC(=CC3=N2)OC)C

IUPAC Name

2-[(7-methoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one

InChIKey

JGBVKLZKXUSJRA-UHFFFAOYSA-N

INCHI

1S/C15H15N5O2/c1-8-6-13(21)19-14(16-8)20-15-17-9(2)11-5-4-10(22-3)7-12(11)18-15/h4-7H,1-3H3,(H2,16,17,18,19,20,21)

Isomeri SMILES

CC1=CC(=O)NC(=N1)NC2=NC(=C3C=CC(=CC3=N2)OC)C

PubChem CID

135463175

Peso molecolare

297.3119

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Anisoles Pyrimidones Aminopyrimidines and derivatives Alkyl aryl ethers Hydropyrimidines Vinylogous amides Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Anisole - Alkyl aryl ether - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azacycle - Ether - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine 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

Obiettivi associati (umani)

STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)

Discover Target: STAT3

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

STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (808 Activities)

Discover Target: STAT1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 297.310 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 297.123 Da
• Monoisotopic Mass: 297.123 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 504.000
• 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