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

CAS: 684234-56-8 Cat. No.: W425445 분자식: C₂₂H₁₅Cl₂N₃O₂ 분자량: 424.2794 PubChem CID: 1830002

등급 & 순도 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

PARP-1 inhibitors

사양

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

4.669

HBD 수

1

회전 가능한 결합

4

이름과 식별자

Pubchem Sid

528767894

정식 스마일

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)

이성체 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

분자량

424.2794

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 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