WAY-386508 - 10mM in DMSO , CAS No.379244-91-4

CAS: 379244-91-4 Cat. No.: W423708 Fórmula: C₂₂H₂₈N₄O₂S₂ Peso molecular: 444.61 PubChem CID: 2444014

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

inhibitors of histamine receptors

Specifications

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

ALogP

4.429

Ligação rotativa

4

Nomes e identificadores

Sorrisos canónicos

CC1(N=C(NC(=N1)NC2=CC=C(C=C2)Br)N)C

IUPAC Name

2-N-(4-bromophenyl)-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine

InChIKey

NZEZISMBIMCMOR-UHFFFAOYSA-N

INCHI

1S/C11H14BrN5/c1-11(2)16-9(13)15-10(17-11)14-8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16,17)

SMILES isoméricas

CC1(N=C(NC(=N1)NC2=CC=C(C=C2)Br)N)C

PubChem CID

2444014

Peso molecular

444.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Bromobenzenes Aminotriazines Aryl bromides 1,3,5-triazines Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Aminotriazine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Triazine - 1,3,5-triazine - Guanidine - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

Alvos associados (humanos)

DHFR Tclin Dihydrofolate reductase (3072 Activities)

Discover Target: DHFR

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 296.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 295.043 Da
• Monoisotopic Mass: 295.043 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 342.000
• 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