DTHIB - ≥99% , CAS No.897326-30-6

CAS: 897326-30-6 Cat. No.: D414488 분자식: C₁₃H₉ClFN₃O₃ 분자량: 309.68

등급 & 순도 ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

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 

사양

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥99%

제품 특성

ALogP

3.287

hba_count

1

HBD 수

2

회전 가능한 결합

3

이름과 식별자

Pubchem Sid

504772819

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772819

정식 스마일

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)

이성체 SMILES

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

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 86 mg/mL (277.7 mM); Ethanol: 17 mg/mL (54.89 mM); Water: Insoluble
• DMSO(mg/mL) 최대 용해도: 86
• DMSO(mM) 최대 용해도: 277.706019116507
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 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