WAY-323092 - 10mM in DMSO , CAS No.684234-56-8

CAS: 684234-56-8 Cat. No.: W425445 Formule: C₂₂H₁₅Cl₂N₃O₂ Poids moléculaire: 424.2794 PubChem CID: 1830002

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

PARP-1 inhibitors

Specifications

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

ALogP

4.669

Nombre de HBD

1

Liaison rotative

4

Noms et identifiants

Pubchem Sid

528767894

Sourires canoniques

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

IUPAC Name

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

InChIKey

ZYDMHJZNLFTYOR-UHFFFAOYSA-N

INCHI

1S/C22H15Cl2N3O2/c23-15-7-5-14(6-8-15)21-18-3-1-2-4-19(18)22(29)27(26-21)13-20(28)25-17-11-9-16(24)10-12-17/h1-12H,13H2,(H,25,28)

Isomères SMILES

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

PubChem CID

1830002

Poids moléculaire

424.2794

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Phthalazinones Anilides N-arylamides Pyridazinones Chlorobenzenes Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - Phthalazinone - Diazanaphthalene - Phthalazine - Anilide - N-arylamide - Chlorobenzene - Halobenzene - Pyridazinone - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 424.300 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 423.054 Da
• Monoisotopic Mass: 423.054 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 640.000
• 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