WAY-324359 - ≥98% , CAS No.836640-15-4

CAS: 836640-15-4 Cat. No.: W418363 Formula: C₂₃H₁₈ClN₃O₂ Peso molecolare: 403.86092 PubChem CID: 3796800

QUALITÀ & PUREZZA ≥98%

Synonyms

N-(3-Chlorophenyl)-3-(1-oxo-4-phenylphthalazin-2(1H)-yl)propanamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

PARP-1 inhibitor

Specifiche

Sinonimi

N-(3-Chlorophenyl)-3-(1-oxo-4-phenylphthalazin-2(1H)-yl)propanamide

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Proprietà del prodotto

ALogP

4.253

Conteggio HBD

1

Legame rotabile

5

Nomi e identificatori

Pubchem Sid

504762732

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762732

Sorrisi canonici

C1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CCC(=O)NC4=CC(=CC=C4)Cl

IUPAC Name

N-(3-chlorophenyl)-3-(1-oxo-4-phenylphthalazin-2-yl)propanamide

InChIKey

BOYHFRMRSLOWLL-UHFFFAOYSA-N

INCHI

1S/C23H18ClN3O2/c24-17-9-6-10-18(15-17)25-21(28)13-14-27-23(29)20-12-5-4-11-19(20)22(26-27)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,25,28)

Isomeri SMILES

C1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CCC(=O)NC4=CC(=CC=C4)Cl

PubChem CID

3796800

Peso molecolare

403.86092

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 Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - Phthalazinone - 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 - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Obiettivi associati (umani)

PARP1 Tclin Poly [ADP-ribose] polymerase 1 (1 Activities)

Discover Target: PARP1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 403.900 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 403.109 Da
• Monoisotopic Mass: 403.109 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 632.000
• 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