Talazoparib tosylate - ≥99% , Poly [ADP-ribose] polymerase-1 inhibitor, CAS No.1373431-65-2, Poly [ADP-ribose] polymerase-1 inhibitor

CAS: 1373431-65-2 Cat. No.: T648697 Peso molecular: 552.55 Número EC: 806-564-1 PubChem CID: 135565654

GRADE & PURITY ≥99%

Synonyms

BMN 673TS | 3H-Pyrido[4,3,2-de]phthalazin-3-one, 5-fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-, (8S,9R)-, 4-methylbenzenesulfonate (1:1)

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Descripción general

Talazoparib tosylate (BMN 673ts) is a novel, potent and orally available PARP1/2 inhibitor with an IC 50 of 0.57 nM for PARP1 .

In Vitro

Talazoparib is a potent PARP1/2 inhibitor (PARP1 IC 50 =0.57 nM), it has no effect on PARG activity at concentrations up to 1 μM. Talazoparib binds to PARP1 with a dissociation constant (K D ) of 0.29 nM. Talazoparib inhibits PARP1 and -2 to a similar extent, with K i s of 1.20 and 0.85 nM, respectively. Talazoparib selectively targets tumor cells with BRCA1, BRCA2, or PTEN gene defects with 20- to more than 200-fold greater potency than existing PARP1/2 inhibitors. Talazoparib targets tumor cells with homologous recombination gene defects. Tumor models that are either BRCA1-deficient (MX-1 and SUM149) or BRCA2-deficient (Capan-1) are profoundly sensitive to Talazoparib. Talazoparib induces nuclear γ-H2AX foci at concentrations as low as 100 pM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Talazoparib is readily orally bioavailable, with more than 40% absolute oral bioavailability in rats when dosed in carboxylmethyl cellulose. Oral administration of Talazoparib elicits remarkable antitumor activity; xenografted tumors that carry defects in DNA repair due to BRCA mutations or PTEN deficiency are profoundly sensitive to oral Talazoparib treatment at well-tolerated doses in mice. Synergistic or additive antitumor effects are also found when Talazoparib is combined with temozolomide, SN38, or platinum drugs . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 0.57 nM (PARP1)

Specifications

Sinónimos

BMN 673TS | 3H-Pyrido[4, 3, 2-de]phthalazin-3-one, 5-fluoro-8-(4-fluorophenyl)-2, 7, 8, 9-tetrahydro-9-(1-methyl-1H-1, 2, 4-triazol-5-yl)-, (8S, 9R)-, 4-methylbenzenesulfonate (1:1)

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

Talazoparib tosylate (BMN 673ts) is a novel, potent and orally available PARP1/2 inhibitor with an IC 50 of 0.57 nM for PARP1 .

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Mecanismo de acción

Poly [ADP-ribose] polymerase-1 inhibitor

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)O.CN1C(=NC=N1)C2C(NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F
• IUPAC Name: (11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;4-methylbenzenesulfonic acid
• InChIKey: QUQKKHBYEFLEHK-QNBGGDODSA-N
• INCHI: 1S/C19H14F2N6O.C7H8O3S/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,15-16,24H,1H3,(H,26,28);2-5H,1H3,(H,8,9,10)/t15-,16-;/m1./s1
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F
• CAS alternativo: 1373431-65-2；1207456-01-6
• PubChem CID: 135565654
• Peso molecular: 552.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: p-Methylbenzenesulfonates Phthalazinones Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aralkylamines Fluorobenzenes Secondary alkylarylamines Pyridazinones Aryl fluorides Heteroaromatic compounds Triazoles Sulfonyls Organosulfonic acids Lactams Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Not available
• Substituents: Phenylquinoline - Phthalazinone - P-methylbenzenesulfonate - Phthalazine - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Fluorobenzene - Halobenzene - Pyridazinone - Secondary aliphatic/aromatic amine - Toluene - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Pyridazine - Aryl fluoride - Aryl halide - 1,2,4-triazole - Heteroaromatic compound - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Lactam - Azacycle - Secondary amine - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Amine - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : ≥ 108 mg/mL (195.46 mM)
• Sensibilidad: Moisture sensitive
• Peso molecular: 552.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 552.139 Da
• Monoisotopic Mass: 552.139 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 861.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

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