DTHIB - 10mM in DMSO , CAS No.897326-30-6

CAS: 897326-30-6 Cat. No.: D426732 分子式: C₁₃H₉ClFN₃O₃ 分子量: 309.68

グレード＆純度 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Information

DTHIB DTHIB (Direct Targeted HSF1 InhiBitor) is a direct and selective inhibitor of heat shock factor 1 (HSF1) with Kd of 160 nM for DTHIB binding to the HSF1 DNA binding domain (DBD). DTHIB exhibits potently anticancer activities.

Targets

HSF1 (Cell-free assay) 160 nM(Kd)

In vitro

Direct Targeted HSF1 InhiBitor (DTHIB) physically engages HSF1 and selectively stimulates degradation of nuclear HSF1. DTHIB robustly inhibits the HSF1 cancer gene signature and prostate cancer cell proliferation.

In vivo

DTHIB potently attenuates tumor progression in four therapy-resistant prostate cancer animal models, including an NEPC model, where it causes profound tumor regression.

Cell Research(from reference)

Cell lines：C4-2, PC-3, BPH-1 cells 

Concentrations：0.5 μM, 1.0 μM, 2.5 μM, 5 μM 

Incubation Time：36-hour, 48-hour, 96-hour 

仕様

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

DTHIB (Direct Targeted HSF1 InhiBitor) is a direct and selective inhibitor of heat shock factor 1 (HSF1) with Kd of 160 nM for DTHIB binding to the HSF1 DNA binding domain (DBD). DTHIB exhibits potently anticancer activities.

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。

アクションタイプ

INHIBITOR

製品の性質

ALogP

3.287

hba_count

1

HBD数

2

回転可能な結合

3

名前と識別子

パブケム・シド

528764243

カノニカル・スマイル

C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])F

IUPAC Name

1-(4-chloro-3-nitrophenyl)-3-(4-fluorophenyl)urea

InChIKey

DWVIOMKFHSRQQM-UHFFFAOYSA-N

INCHI

1S/C13H9ClFN3O3/c14-11-6-5-10(7-12(11)18(20)21)17-13(19)16-9-3-1-8(15)2-4-9/h1-7H,(H2,16,17,19)

異性体SMILES

C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])F

分子量

309.68

Reaxy-Rn

36288121

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36288121&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Ureas Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic zwitterions Organochlorides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Organic salts
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Nitrobenzene - Nitroaromatic compound - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Organic nitro compound - Urea - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organochloride - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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

化学的性質と物理的性質

• DMSO（mg / mL） 最大溶解度: 86
• DMSO（mM） 最大溶解度: 277.706019116507
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 309.680 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 309.032 Da
• Monoisotopic Mass: 309.032 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 385.000
• 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