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

CAS: 1423715-37-0 Cat. No.: S413599 Formule: C₂₀H₂₃ClN₄O₄S Poids moléculaire: 450.94 PubChem CID: 135565033

QUALITÉ & PURETÉ ≥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

Spécifications

Synonymes

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 |

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

ALogP

2.16

Nombre de HBD

2

Liaison rotative

5

Noms et identifiants

Pubchem Sid

488202969

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202969

Sourires canoniques

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+

Isomères 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

Poids moléculaire

450.94

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 90 mg/mL (199.58 mM); Water: ˂1 mg/mL Ethanol: ˂1 mg/mL
• DMSO (mg/mL) Solubilité maximale: 90
• DMSO (mM) Solubilité maximale: 199.583093094425
• Eau (mg/mL) Solubilité maximale: ˂1
• Poids moléculaire: 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