TAK-063 - ≥98% , Phosphodiesterase 10A inhibitor, CAS No.1238697-26-1, Phosphodiesterase 10A inhibitor

CAS: 1238697-26-1 Cat. No.: T414018 Fórmula: C₂₃H₁₇FN₆O₂ Peso molecular: 428.42 PubChem CID: 46848915

GRADE & PURITY ≥98%

Synonyms

HY-12472 | TAK063 | TAK-063 | BS-15045 | DB14774 | 1-(2-FLUORO-4-(1H-PYRAZOL-1-YL)PHENYL)-5-METHOXY- 3-(1-PHENYL-1H-PYRAZOL-5-YL)PYRIDAZIN-4(1H)-ONE | 3K9 | J-690093 | 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1,4-dihyd

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

TAK-063 (Balipodect) is a novel and selectivephosphodiesterase 10A(PDE10A)inhibitor with an IC50 of 0.30 nM.

Targets

PDE10A (Cell-free assay) 0.3 nM

In vivo

TAK-063 has high brain penetration in mice. Oral administration of TAK-063 to mice elevated striatal cAMP and (cGMP) levels at 0.3 mg/kg and shows potent suppression of phencyclidine (PCP)-induced hyperlocomotion at a minimum effective dose (MED) of 0.3 mg/kg. TAK-063 is currently being evaluated in clinical trials for the treatment of schizophrenia.

Specifications

Sinónimos

HY-12472 | TAK063 | TAK-063 | BS-15045 | DB14774 | 1-(2-FLUORO-4-(1H-PYRAZOL-1-YL)PHENYL)-5-METHOXY- 3-(1-PHENYL-1H-PYRAZOL-5-YL)PYRIDAZIN-4(1H)-ONE | 3K9 | J-690093 | 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1,4-dihyd

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

TAK-063 (Balipodect) is a novel and selective phosphodiesterase 10A(PDE10A) inhibitor with an IC50 of 0.30 nM.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Mecanismo de ação

Phosphodiesterase 10A inhibitor

Pureza

≥98%

Propriedades do produto

• ALogP: 3.983
• Ligação rotativa: 5

Nomes e identificadores

• Pubchem Sid: 504770814
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770814
• Sorrisos canónicos: COC1=CN(N=C(C1=O)C2=CC=NN2C3=CC=CC=C3)C4=C(C=C(C=C4)N5C=CC=N5)F
• IUPAC Name: 1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
• InChIKey: KVHRYLNQDWXAGI-UHFFFAOYSA-N
• INCHI: 1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3
• SMILES isoméricas: COC1=CN(N=C(C1=O)C2=CC=NN2C3=CC=CC=C3)C4=C(C=C(C=C4)N5C=CC=N5)F
• PubChem CID: 46848915
• Peso molecular: 428.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Fluorobenzenes Alkyl aryl ethers Pyridazines and derivatives Aryl fluorides Vinylogous amides Heteroaromatic compounds Cyclic ketones Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridazine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Ether - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to 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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 85 mg/mL (198.4 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 85
• DMSO (mM) Solubilidade máxima: 198.4034359
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 428.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 428.14 Da
• Monoisotopic Mass: 428.14 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 755.000
• 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