GSK3117391 - 10mM in DMSO , CAS No.1018673-42-1

CAS: 1018673-42-1 Cat. No.: G420358 Formula: C₂₂H₃₃N₃O₄ Peso molecolare: 403.52 Numero EC: 827-399-1 PubChem CID: 53630042

QUALITÀ & PUREZZA 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Information

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

Targets

HDAC

Specifiche

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

10mM in DMSO

Meccanismi biochimici e fisiologici

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

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

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

Tipo di azione

INHIBITOR

Proprietà del prodotto

ALogP

3.163

Conteggio HBD

2

Legame rotabile

10

Nomi e identificatori

Pubchem Sid

528764690

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

• 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