PTC-028 - ≥96% , CAS No.1782970-28-8

CAS: 1782970-28-8 Cat. No.: P414101 분자식: C₁₉H₁₂F₅N₅ 분자량: 405.32 PubChem CID: 73427235

등급 & 순도 ≥96%

Synonyms

2-​Pyrazinamine,6-​(5,​6-​difluoro-​2-​methyl-​1H-​benzimidazol-​1-​yl)​-​N-​[4-​(trifluoromethyl)​phenyl]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

PTC-028 PTC-028 is an orally bioavailable compound that decreases BMI-1 levels by posttranslational modification.

Targets

BMI-1

In vitro

PTC-028 is an orally bioavailable compound that decreases BMI-1 levels by posttranslational modification. PTC-028 treatment selectively inhibits cancer cells in clonal growth and viability assays, whereas normal cells remain unaffected. Hyperphosphorylation-mediated depletion of cellular BMI-1 by PTC-028 coupled with a concurrent temporal decrease in ATP and a compromised mitochondrial redox balance potentiates caspase-dependent apoptosis.

In vivo

orally administered PTC-028, as a single agent, exhibits significant antitumor activity comparable with the standard cisplatin/paclitaxel therapy in an orthotopic mouse model of ovarian cancer. After administration of single oral doses to the CD-1 mice, total plasma AUC_0-24h are 10.9 and 26.1 mg/h/mL at doses of 10 and 20 mg/kg, showing dose proportional pharmacokinetics. The Cmax for PTC-028 at 10 and 20 mg/kg is 0.79 and 1.49 mg/mL, respectively. The Cmax is reached at both dose levels 1-hour postdose after which plasma concentrations slowly reduce.

Cell Research(from reference)

Cell lines：Immortalized ovarian surface epithelium (OSE) or the fallopian tube epithelium(FTE) cells and ovarian cancer cells 

Concentrations：0-500 nmol/L 

Incubation Time：48 h 

사양

동의어

2-​Pyrazinamine,6-​(5,​6-​difluoro-​2-​methyl-​1H-​benzimidazol-​1-​yl)​-​N-​[4-​(trifluoromethyl)​phenyl]​-

사양 및 순도

≥96%

생화학 및 생리적 메커니즘

PTC-028 is an orally bioavailable compound that decreases BMI-1 levels by posttranslational modification.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥96%

제품 특성

ALogP

5.069

HBD 수

1

회전 가능한 결합

4

이름과 식별자

Pubchem Sid

504772330

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772330

정식 스마일

CC1=NC2=CC(=C(C=C2N1C3=NC(=CN=C3)NC4=CC=C(C=C4)C(F)(F)F)F)F

IUPAC Name

6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine

InChIKey

JEZGPBWIZWPDHP-UHFFFAOYSA-N

INCHI

1S/C19H12F5N5/c1-10-26-15-6-13(20)14(21)7-16(15)29(10)18-9-25-8-17(28-18)27-12-4-2-11(3-5-12)19(22,23)24/h2-9H,1H3,(H,27,28)

이성체 SMILES

CC1=NC2=CC(=C(C=C2N1C3=NC(=CN=C3)NC4=CC=C(C=C4)C(F)(F)F)F)F

PubChem CID

73427235

분자량

405.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzimidazoles Aniline and substituted anilines Aminopyrazines N-substituted imidazoles Imidolactams Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives Amines Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Benzimidazole - Aniline or substituted anilines - Aminopyrazine - Aryl fluoride - Aryl halide - Imidolactam - Pyrazine - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 81 mg/mL (199.84 mM); Ethanol: 17 mg/mL (41.94 mM); Water: Insoluble
• DMSO(mg/mL) 최대 용해도: 81
• DMSO(mM) 최대 용해도: 199.8421001
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 405.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 405.101 Da
• Monoisotopic Mass: 405.101 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 556.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1782970-28-8, the molecular formula is C19H12F5N5, and the molecular weight is 405.32 g/mol. InChIKey JEZGPBWIZWPDHP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.