PDD 00017273 - 10mM in DMSO , CAS No.1945950-21-9

CAS: 1945950-21-9 Cat. No.: P422376 Fórmula: C₂₃H₂₆N₆O₄S₂ Peso molecular: 514.62 PubChem CID: 121398766

GRADE & PURITY 10mM in DMSO

Synonyms

1-[(1,3-Dimethyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydro-N-(1-methylcyclopropyl)-3-[(2-methyl-5-thiazolyl)methyl]-2,4-dioxo-6-quinazolinesulfonamide

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

1-[(1,3-Dimethyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydro-N-(1-methylcyclopropyl)-3-[(2-methyl-5-thiazolyl)methyl]-2,4-dioxo-6-quinazolinesulfonamide

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Potent and selective poly (ADP ribose) glycohydrolase (PARG) inhibitor (IC50= 26 nM). Exhibits >350-fold selectivity for PARG over a panel of ion channels, enzymes and receptors, including PARP1 and ARH3. Maintains PAR chains and induces DNA double-strand

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Nombres e identificadores

Pubchem Sid

528766560

Sonrisas canónicas

CC1=NN(C(=C1)CN2C3=C(C=C(C=C3)S(=O)(=O)NC4(CC4)C)C(=O)N(C2=O)CC5=CN=C(S5)C)C

IUPAC Name

1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

InChIKey

IFWUBRBMMNTBRZ-UHFFFAOYSA-N

INCHI

1S/C23H26N6O4S2/c1-14-9-16(27(4)25-14)12-28-20-6-5-18(35(32,33)26-23(3)7-8-23)10-19(20)21(30)29(22(28)31)13-17-11-24-15(2)34-17/h5-6,9-11,26H,7-8,12-13H2,1-4H3

Isómeros SMILES

CC1=NN(C(=C1)CN2C3=C(C=C(C=C3)S(=O)(=O)NC4(CC4)C)C(=O)N(C2=O)CC5=CN=C(S5)C)C

PubChem CID

121398766

Peso molecular

514.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones 2,5-disubstituted thiazoles Organosulfonamides Benzenoids Vinylogous amides Pyrazoles Heteroaromatic compounds Aminosulfonyl compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidone - 2,5-disubstituted 1,3-thiazole - Benzenoid - Organosulfonic acid amide - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Thiazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrazole - Azole - Urea - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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)

PARG Tchem Poly(ADP-ribose) glycohydrolase (2 Activities)

Discover Target: PARG

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 514.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 514.146 Da
• Monoisotopic Mass: 514.146 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 954.000
• 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