Givinostat hydrochloride monohydrate - ≥95% , CAS No.732302-99-7

CAS: 732302-99-7 Cat. No.: G129672 Peso molecular: 475.97 Número EC: 110-909-5

GRADE & PURITY ≥95%

Synonyms

ITF2357,Givinostat, Gavinostat | Givinostat hydrochloride monohydrate; ITF-2357 hydrochloride monohydrate | UNII-6R2GQ94CB5 | [6-(diethylaminomethyl)naphthalen-2-yl]methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate;hydrate;hydrochloride | 2,4-bis(chloranyl)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

ITF2357, Givinostat, Gavinostat | Givinostat hydrochloride monohydrate; ITF-2357 hydrochloride monohydrate | UNII-6R2GQ94CB5 | [6-(diethylaminomethyl)naphthalen-2-yl]methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate;hydrate;hydrochloride | 2, 4-bis(chloranyl)

Especificaciones y pureza

≥95%

Mecanismos bioquímicos y fisiológicos

Potent hydroxamate-based inhibitor of Class I and Class HDACs (IC 50 = 7.5 - 16 nM).\xa0Reduces the release of pro-inflammatory cytokines, including TNFα, INFγ, IL-1α and IL-1β, from LPS stimulated PBMCs in vitro.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Tipo de acción

INHIBITOR

Nota

Toxic, refer to SDS for further information . Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504764874
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764874
• Sonrisas canónicas: CCN(CC)CC1=CC2=C(C=C1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)C(=O)NO.O.Cl
• IUPAC Name: [6-(diethylaminomethyl)naphthalen-2-yl]methyl N-[4-(hydroxycarbamoyl)phenyl]carbamate;hydrate;hydrochloride
• InChIKey: FKGKZBBDJSKCIS-UHFFFAOYSA-N
• INCHI: 1S/C24H27N3O4.ClH.H2O/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30;;/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28);1H;1H2
• Isómeros SMILES: CCN(CC)CC1=CC2=C(C=C1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)C(=O)NO.O.Cl
• Peso molecular: 475.97
• Reaxy-Rn: 25251084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25251084&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Naphthalenes Benzoic acids and derivatives Benzoyl derivatives Aralkylamines Carbamate esters Trialkylamines Hydroxamic acids Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylcarbamic acid ester - Naphthalene - Benzoic acid or derivatives - Benzoyl - Aralkylamine - Carbamic acid ester - Amino acid or derivatives - Hydroxamic acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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

Propiedades químicas y físicas

• Solubilidad: DMSO 95 mg/mL Water <1 mg/mL Ethanol 3 mg/mL
• Sensibilidad: Moisture sensitive
• Peso molecular: 476.000 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 475.187 Da
• Monoisotopic Mass: 475.187 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 575.000
• 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: 3

XLogP3