GSK3117391 - ≥98% , CAS No.1018673-42-1

CAS: 1018673-42-1 Cat. No.: G412693 Formula: C₂₂H₃₃N₃O₄ Peso molecolare: 403.52 Numero EC: 827-399-1 PubChem CID: 53630042

GRADE & PURITY ≥98%

Synonyms

CHR5154 | CHR-5154 | UNII-CKA3P0O1VI | FT-0606699 | Para Red B 20-2080 | MS-26891 | HMS501D14 | Cyclohexaneacetic acid, alpha-(((6-(3-(hydroxyamino)-3-oxopropyl)-3-pyridinyl)methyl)amino)-, cyclopentyl ester, (alphaS)- | cyclopentyl (S)-2-cyclohexyl-2-(((

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinonimi

CHR5154 | CHR-5154 | UNII-CKA3P0O1VI | FT-0606699 | Para Red B 20-2080 | MS-26891 | HMS501D14 | Cyclohexaneacetic acid, alpha-(((6-(3-(hydroxyamino)-3-oxopropyl)-3-pyridinyl)methyl)amino)-, cyclopentyl ester, (alphaS)- | cyclopentyl (S)-2-cyclohexyl-2-(((

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

GSK3117391 (GSK3117391A, HDAC-IN-3) is a potent histone deacetylase (HDAC) inhibitor.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Purezza

≥98%

Proprietà del prodotto

ALogP

3.163

Conteggio HBD

2

Legame rotabile

10

Nomi e identificatori

Pubchem Sid

504771288

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771288

Sorrisi canonici

C1CCC(CC1)C(C(=O)OC2CCCC2)NCC3=CN=C(C=C3)CCC(=O)NO

IUPAC Name

cyclopentyl (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]pyridin-3-yl]methylamino]acetate

InChIKey

AFDPFLDWOXXHQM-NRFANRHFSA-N

INCHI

1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1

Isomeri SMILES

C1CCC(CC1)[C@@H](C(=O)OC2CCCC2)NCC3=CN=C(C=C3)CCC(=O)NO

PubChem CID

53630042

Peso molecolare

403.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: 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: Aralkylamines Pyridines and derivatives Heteroaromatic compounds Hydroxamic acids Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Aralkylamine - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Hydroxamic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 81 mg/mL (200.73 mM); Ethanol: 15 mg/mL (37.17 mM); Water: Insoluble
• DMSO (mg/mL) Solubilità massima: 81
• DMSO (mM) Solubilità massima: 200.73354480571
• Acqua (mg/mL) Solubilità massima: ＜1
• Peso molecolare: 403.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 403.247 Da
• Monoisotopic Mass: 403.247 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 518.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1018673-42-1, the molecular formula is C22H33N3O4, and the molecular weight is 403.52 g/mol. InChIKey AFDPFLDWOXXHQM-NRFANRHFSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.