Tinostamustine - ≥98% , CAS No.1236199-60-2

CAS: 1236199-60-2 Cat. No.: T414166 Peso molecular: 415.36 Número EC: 985-846-7 PubChem CID: 46836227

GRADE & PURITY ≥98%

Synonyms

7-(5-(bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)-N-hydroxyheptanamide | 1236199-60-2 | 1H-Benzimidazole-2-heptanamide, 5-(bis(2-chloroethyl)amino)-N-hydroxy-1-methyl- | DB15147 | UNII-29DKI2H2NY | 7-{5-[Bis(2-chloroethyl)amino]-1-methyl-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

Tinostamustine(EDO-S101) is a first-in-classalkylating deacetylaseinhibitor with IC50 values of 9 nM, 9 nM, 25 nM and 107 nM for HDAC1, HDAC2, HDAC3 and HDAC8 (Class 1 HDACs) respectively and 6 nM, 72 nM for HDAC6 and HDAC10 (Class II HDACs).

Targets

HDAC6 (Cell-free assay); HDAC1 (Cell-free assay); HDAC2 (Cell-free assay); HDAC3 (Cell-free assay); HDAC10 (Cell-free assay) 31723,6 nM; 9 nM; 9 nM; 25 nM; 72 nM

In vitro

The IC50s of EDO-S101 range between 5-13 μM in 8 myeloma cell lines. EDO-S101 has significant synergistic cytotoxicity with the proteasome inhibitors bortezomib and carfilzomib across all cell types tested. EDO-S101 induces strong protein and histone acetylation and is a strong inducer of pIRE-1, the key activator protein of the UPR in MM cells.

Cell Research(from reference)

Cell lines：HL-60 cells 

Concentrations：4 μM 

Incubation Time：0, 6, 12, 18, 24h 

Specifications

Sinónimos

7-(5-(bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)-N-hydroxyheptanamide | 1236199-60-2 | 1H-Benzimidazole-2-heptanamide, 5-(bis(2-chloroethyl)amino)-N-hydroxy-1-methyl- | DB15147 | UNII-29DKI2H2NY | 7-{5-[Bis(2-chloroethyl)amino]-1-methyl-1

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Tinostamustine(EDO-S101) is a first-in-class alkylating deacetylase inhibitor with IC50 values of 9 nM, 9 nM, 25 nM and 107 nM for HDAC1, HDAC2, HDAC3 and HDAC8 (Class 1 HDACs) respectively and 6 nM, 72 nM for HDAC6 and HDAC10 (Class II HDACs).

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: 4.36
• Recuento HBD: 1
• Enlace rotable: 12

Nombres e identificadores

• Pubchem Sid: 488201369
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201369
• Sonrisas canónicas: CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCCCCC(=O)NO
• IUPAC Name: 7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-hydroxyheptanamide
• InChIKey: GISXTRIGVCKQBX-UHFFFAOYSA-N
• INCHI: 1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)
• Isómeros SMILES: CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCCCCC(=O)NO
• PubChem CID: 46836227
• Peso molecular: 415.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Nitrogen mustard compounds Dialkylarylamines N-substituted imidazoles Benzenoids Heteroaromatic compounds Hydroxamic acids Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Nitrogen mustard - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Imidazole - Azole - Tertiary amine - Hydroxamic acid - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Objetivos asociados (humanos)

NB-4 (999 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Panel NCI-60 (60 carcinoma cell lines) (1088 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Kasumi 1 (420 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Hdac1 Histone deacetylase 1 (93 Activities)

Discover Target: Hdac1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 14 mg/mL (33.7 mM); Ethanol: 2 mg/mL (4.81 mM); Water: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 14
• DMSO (mM) Solubilidad máxima: 33.7057010785824
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 415.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 414.159 Da
• Monoisotopic Mass: 414.159 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 438.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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