LEM-14 - ≥98% , CAS No.1814881-70-3

CAS: 1814881-70-3 Cat. No.: L413112 Peso molecular: 478.6

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

LEM-14 is a potent NSD2 inhibitor with an IC50 of 132 µM. LEM-14 has the potential for the research of multiple myeloma

Specifications

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

LEM-14 is a specific inhibitor of Nuclear Receptor Binding SET Domain Protein 2 (NSD2).

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.

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CN4CCN(CC4)C(=O)C5CC6=CC=CC=C6C(=O)O5
• IUPAC Name: 2-[[4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• InChIKey: ZJOXWRFJOUWUKX-GOSISDBHSA-N
• INCHI: 1S/C25H26N4O4S/c30-22-21-17-7-3-4-8-19(17)34-23(21)27-20(26-22)14-28-9-11-29(12-10-28)24(31)18-13-15-5-1-2-6-16(15)25(32)33-18/h1-2,5-6,18H,3-4,7-14H2,(H,26,27,30)/t18-/m1/s1
• Isómeros SMILES: C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CN4CCN(CC4)C(=O)[C@H]5CC6=CC=CC=C6C(=O)O5
• Peso molecular: 478.6
• Reaxy-Rn: 33841480
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33841480&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 2-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 2-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzopyrans
• Alternative Parents: Thienopyrimidines Aralkylamines Pyrimidones N-alkylpiperazines Benzenoids Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Trialkylamines Carboxylic acid esters Lactams Lactones Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzopyran - Thienopyrimidine - Pyrimidone - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Pyrimidine - Benzenoid - Heteroaromatic compound - Thiophene - Tertiary carboxylic acid amide - Carboxamide group - Tertiary aliphatic amine - Carboxylic acid ester - Tertiary amine - Lactam - Lactone - Amino acid or derivatives - Oxacycle - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
• 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

• Peso molecular: 478.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 478.167 Da
• Monoisotopic Mass: 478.167 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 873.000
• 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