Tefinostat(CHR-2845) - Moligand™,≥98% , CAS No.914382-60-8

CAS: 914382-60-8 Cat. No.: T647412 Molecular Weight: 495.61 PubChem CID: 15940949

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-106409 | SCHEMBL1491466 | Tefinostat [INN] | UNII-ZAU91150SB | cyclopentyl (S)-2-((4-(8-(hydroxyamino)-8-oxooctanamido)benzyl)amino)-2-phenylacetate | Benzeneacetic acid, alpha-(((4-((8-(hydroxyamino)-1,8-dioxooctyl)amino)phenyl)methyl)amino)-, cyclope

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Tefinostat (CHR-2845) is a monocyte/macrophage targeted histone deacetylase (HDAC) inhibitor. Tefinostat can be cleaved into active acid CHR-2847 by the intracellular esterase human carboxylesterase-1 (hCE-1). Tefinostat can be used for the research of leukaemias.

Specifications

Synonyms

HY-106409 | SCHEMBL1491466 | Tefinostat [INN] | UNII-ZAU91150SB | cyclopentyl (S)-2-((4-(8-(hydroxyamino)-8-oxooctanamido)benzyl)amino)-2-phenylacetate | Benzeneacetic acid, alpha-(((4-((8-(hydroxyamino)-1, 8-dioxooctyl)amino)phenyl)methyl)amino)-, cyclope

Specifications & Purity

Moligand™, ≥98%

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%

Names and Identifiers

• Canonical Smiles: C1CCC(C1)OC(=O)C(C2=CC=CC=C2)NCC3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO
• IUPAC Name: cyclopentyl (2S)-2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-phenylacetate
• InChIKey: GLNWREBYRLDPQP-MHZLTWQESA-N
• INCHI: 1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1
• Isomeric SMILES: C1CCC(C1)OC(=O)[C@H](C2=CC=CC=C2)NCC3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO
• Alternate CAS: 914382-60-8
• PubChem CID: 15940949
• MeSH Entry Terms: CHR 2845;tefinostat
• Molecular Weight: 495.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Anilides Phenylmethylamines N-arylamides Benzylamines Aralkylamines Fatty amides Secondary carboxylic acid amides Hydroxamic acids Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Anilide - Benzylamine - N-arylamide - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Carboxamide group - Carboxylic acid ester - Hydroxamic acid - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Secondary amine - Hydrocarbon derivative - Amine - Organic nitrogen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino 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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (201.77 mM; Need ultrasonic)
• Molecular Weight: 495.600 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 15
• Exact Mass: 495.273 Da
• Monoisotopic Mass: 495.273 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 668.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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