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

CAS: 1238697-26-1 Cat. No.: T414018 Formule: C₂₃H₁₇FN₆O₂ Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Mécanisme d'action

Phosphodiesterase 10A inhibitor

Pureté

≥98%

Propriétés du produit

• ALogP: 3.983
• Liaison rotative: 5

Noms et identifiants

• Pubchem Sid: 504770814
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770814
• Sourires canoniques: 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
• Isomères SMILES: 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
• Poids moléculaire: 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
• Description: 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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 85 mg/mL (198.4 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilité maximale: 85
• DMSO (mM) Solubilité maximale: 198.4034359
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 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