PZ-2891 - 10mM in DMSO , CAS No.2170608-82-7

CAS: 2170608-82-7 Cat. No.: P422611 Peso molecular: 349.43 PubChem CID: 132260806

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

PZ-2891 is a selective, orally active and brain-penetrantpantothenate kinase (PANK)modulator that acts as an orthosteric inhibitor at high concentrations and an allosteric activator at lower sub-saturating concentrations. PZ-2891 inhibits PANK with IC50 of 40.2 nM, 0.7 nM and 1.3 nM for hPANK1β, hPANK2, and hPANK3, respectively.

Specifications

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Propiedades del producto

• ALogP: 3.33
• Enlace rotable: 4

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=CC=C(C=C1)CC(=O)N2CCN(CC2)C3=NN=C(C=C3)C#N
• IUPAC Name: 6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
• InChIKey: LGWDVWIZDPGCFG-UHFFFAOYSA-N
• INCHI: 1S/C20H23N5O/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-24(10-12-25)19-8-7-18(14-21)22-23-19/h3-8,15H,9-13H2,1-2H3
• Isómeros SMILES: CC(C)C1=CC=C(C=C1)CC(=O)N2CCN(CC2)C3=NN=C(C=C3)C#N
• PubChem CID: 132260806
• Peso molecular: 349.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Phenylacetamides Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Cumenes Dialkylarylamines Aminopyridazines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylacetamide - Monoterpenoid - Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Dialkylarylamine - Aminopyridazine - Imidolactam - Benzenoid - Pyridazine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

• DMSO (mg/ml) Solubilidad máxima: 70
• DMSO (mM) Solubilidad máxima: 200.326245599977
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 349.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 349.19 Da
• Monoisotopic Mass: 349.19 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 512.000
• 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