Seclidemstat - ≥98% , CAS No.1423715-37-0

CAS: 1423715-37-0 Cat. No.: S413599 Peso molecular: 450.94 PubChem CID: 135565033

GRADE & PURITY ≥98%

Synonyms

SECLIDEMSTAT [WHO-DD] | BDBM50590443 | SECLIDEMSTAT [USAN] | 1423715-37-0 | NSC833973 | NSC-833973 | TYH386V3WJ | SCHEMBL14697017 | Benzoic acid, 3-[(4-methyl-1-piperazinyl)sulfonyl]-, (2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazide | YGC71537 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

SECLIDEMSTAT [WHO-DD] | BDBM50590443 | SECLIDEMSTAT [USAN] | 1423715-37-0 | NSC833973 | NSC-833973 | TYH386V3WJ | SCHEMBL14697017 | Benzoic acid, 3-[(4-methyl-1-piperazinyl)sulfonyl]-, (2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazide | YGC71537 |

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Seclidemstat (SP-2577) is a potent and orally bioavailable inhibitor of lysine-specific demethylase 1 (LSD1/KDM1A) with IC50 of 127 nM. Seclidemstat (SP-2577) has potential antineoplastic activity.

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.

Pureza

≥98%

Propiedades del producto

• ALogP: 2.16
• Recuento HBD: 2
• Enlace rotable: 5

Nombres e identificadores

• Pubchem Sid: 488202969
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202969
• Sonrisas canónicas: CC(=NNC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C)C3=C(C=CC(=C3)Cl)O
• IUPAC Name: N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
• InChIKey: MVSQDUZRRVBYLA-HYARGMPZSA-N
• INCHI: 1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/b22-14+
• Isómeros SMILES: C/C(=N\NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C)/C3=C(C=CC(=C3)Cl)O
• PubChem CID: 135565033
• Peso molecular: 450.94

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzoic acids and derivatives Benzenesulfonyl compounds P-chlorophenols Benzoyl derivatives N-methylpiperazines Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Organosulfonamides Aryl chlorides Sulfonyls Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Benzoic acid or derivatives - 4-chlorophenol - 4-halophenol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - N-alkylpiperazine - N-methylpiperazine - Phenol - Halobenzene - Chlorobenzene - Organosulfonic acid amide - Piperazine - 1,4-diazinane - Aryl halide - Aryl chloride - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 90 mg/mL (199.58 mM); Water: ˂1 mg/mL Ethanol: ˂1 mg/mL
• DMSO (mg/ml) Solubilidad máxima: 90
• DMSO (mM) Solubilidad máxima: 199.583093094425
• Agua (mg/ml) Solubilidad máxima: ˂1
• Peso molecular: 450.900 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 450.113 Da
• Monoisotopic Mass: 450.113 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 734.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1