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

CAS: 897326-30-6 Cat. No.: D426732 Molecular Weight: 309.68

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

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 

Specifications

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

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.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Product Properties

• ALogP: 3.287
• hba_count: 1
• HBD Count: 2
• Rotatable Bond: 3

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])F
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

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

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 86
• DMSO(mM) Max Solubility: 277.706019116507
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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