Tinostamustine(EDO-S101) - 10mM in DMSO , CAS No.1236199-60-2

CAS: 1236199-60-2 Cat. No.: T421022 分子式: C₁₉H₂₈Cl₂N₄O₂ 分子量: 415.36 EC番号: 985-846-7 PubChem CID: 46836227

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

概要

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

同義語

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

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

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).

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

製品の性質

• ALogP: 4.36
• HBD数: 1
• 回転可能な結合: 12

名前と識別子

• パブケム・シド: 528772073
• カノニカル・スマイル: 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)
• 異性体SMILES: CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCCCCC(=O)NO
• PubChem CID: 46836227
• 分子量: 415.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

関連ターゲット（非人間）

Hdac1 Histone deacetylase 1 (93 Activities)

Discover Target: Hdac1

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

作用メカニズム

化学的性質と物理的性質

• DMSO（mg / mL） 最大溶解度: 14
• DMSO（mM） 最大溶解度: 33.7057010785824
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 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