Quisinostat(JNJ-26481585) - Moligand™,≥98% , CAS No.875320-29-9

CAS: 875320-29-9 Cat. No.: J769923 Molecular Weight: 394.47

GRADE & PURITY Moligand™, ≥98%

Synonyms

Quisinostat | N-Hydroxy-2-(4-((((1-methyl-1H-indol-3-yl)methyl)amino)methyl)piperidin-1-yl)pyrimidine-5-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Quisinostat | N-Hydroxy-2-(4-((((1-methyl-1H-indol-3-yl)methyl)amino)methyl)piperidin-1-yl)pyrimidine-5-carboxamide

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Quisinostat (JNJ-26481585) is a potent pan-HDAC inhibitor (HDACi), with IC50 values ranging from 0.11 nM to 0.64 nM for HDAC1, HDAC2, HDAC4, HDAC10 and HDAC11. Quisinostat has a broad spectrum antitumoral activity. Quisinostat can induce autophagy in neur

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Product Properties

• ALogP: 1.3

Names and Identifiers

• Canonical Smiles: CN1C=C(C2=CC=CC=C21)CNCC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO
• IUPAC Name: N-hydroxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
• INCHI: 1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
• Isomeric SMILES: CN1C=C(C2=CC=CC=C21)CNCC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO
• Molecular Weight: 394.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: 3-alkylindoles Pyrimidinecarboxamides Dialkylarylamines Aminopyrimidines and derivatives Aralkylamines Piperidines N-methylpyrroles Benzenoids Heteroaromatic compounds Amino acids and derivatives Hydroxamic acids Azacyclic compounds Dialkylamines Hydrocarbon derivatives Organic oxides Organopnictogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - 3-alkylindole - Indole - Pyrimidinecarboxamide - Pyrimidine-5-carboxylic acid or derivatives - Dialkylarylamine - Aminopyrimidine - Aralkylamine - N-methylpyrrole - Piperidine - Pyrimidine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Hydroxamic acid - Amino acid or derivatives - Azacycle - Secondary aliphatic amine - Carboxylic acid derivative - Secondary amine - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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

Chemical and Physical Properties

• Boil Point(°C): 636.19 °C
• Melt Point(°C): 276.22°C
• Molecular Weight: 394.500 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 394.212 Da
• Monoisotopic Mass: 394.212 Da
• Topological Polar Surface Area: 95.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 533.000
• 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