WAY-324359 - 10mM in DMSO , CAS No.836640-15-4

CAS: 836640-15-4 Cat. No.: W426169 Summenformel: C₂₃H₁₈ClN₃O₂ Molekulargewicht: 403.86092 PubChem CID: 3796800

QUALITÄT & REINHEIT 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

PARP-1 inhibitor

Spezifikationen

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Produkteigenschaften

ALogP

4.253

HBD-Zahl

1

Rotationsfähige Bindung

5

Namen und Kennungen

Pubchem Sid

528767920

Kanonisches Lächeln

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)

Isomere SMILES

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

PubChem CID

3796800

Molekulargewicht

403.86092

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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)

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 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