WAY-323093 - 10mM in DMSO , CAS No.684234-57-9

CAS: 684234-57-9 Cat. No.: W425446 Fórmula: C₂₂H₁₅BrClN₃O₂ Peso molecular: 468.7304 PubChem CID: 2938625

CALIDAD & PUREZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

PARP-1 inhibitors

Especificaciones

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

ALogP

4.753

Recuento HBD

1

Enlace rotable

4

Nombres e identificadores

Sonrisas canónicas

C1=CC=C2C(=C1)C(=NN(C2=O)CC(=O)NC3=CC(=CC=C3)Br)C4=CC=C(C=C4)Cl

IUPAC Name

N-(3-bromophenyl)-2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]acetamide

InChIKey

SXUNYZRIGZNOBI-UHFFFAOYSA-N

INCHI

1S/C22H15BrClN3O2/c23-15-4-3-5-17(12-15)25-20(28)13-27-22(29)19-7-2-1-6-18(19)21(26-27)14-8-10-16(24)11-9-14/h1-12H,13H2,(H,25,28)

Isómeros SMILES

C1=CC=C2C(=C1)C(=NN(C2=O)CC(=O)NC3=CC(=CC=C3)Br)C4=CC=C(C=C4)Cl

PubChem CID

2938625

Peso molecular

468.7304

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Phthalazinones Anilides N-arylamides Pyridazinones Bromobenzenes Chlorobenzenes Aryl bromides Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Carbonyl compounds Organobromides Organochlorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - Phthalazinone - Diazanaphthalene - Phthalazine - Anilide - N-arylamide - Bromobenzene - Pyridazinone - Chlorobenzene - Halobenzene - Aryl halide - Benzenoid - Aryl chloride - Aryl bromide - Monocyclic benzene moiety - Heteroaromatic compound - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organobromide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by 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

Objetivos asociados (humanos)

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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

Objetivos asociados (no humanos)

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 468.700 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 467.004 Da
• Monoisotopic Mass: 467.004 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 650.000
• 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