TBAP-001 - ≥99% , CAS No.1777832-90-2

CAS: 1777832-90-2 Cat. No.: T650234 Fórmula: C₂₇H₂₃F₂N₇O₃ Peso molecular: 531.51 PubChem CID: 91799359

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

TBAP-001 (Synthesis 13), extracted from patent WO2015075483A1, is a pan-RAF kinase inhibitor, with an IC 50 of 62 nM in BRAF V600E kinase assay

In Vitro

BAP-001 (Synthesis 13) exhibits IC 50 values of 178 nM (A375), 62 nM (WM266.4), 72 nM (UACC62), 93 nM (LOX INVI), 590 nM (HT 29), 43 nM (COLO225), 690 nM (RKO), 490 nM (Mawi), 390 nM (WiDr), 480 nM (Colo741), 480 nM (SW620), 600 nM (HCT116), 390 nM (SKMEL2), 710 nM (D04), 390 nM (WM1361), 1150 nM (PDAC R172H (p53 mut)), 290 nM (MiaPaCa) and 490nM (RPMI8226) in different cancer cell lines. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 62 nM (BRAF V600E kinase assay), 18 nM (Cell-Based Phosho-ERK Assay)

Specifications

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

TBAP-001 (Synthesis 13), extracted from patent WO2015075483A1, is a pan-RAF kinase inhibitor, with an IC 50 of 62 nM in BRAF V600E kinase assay.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%

Nomes e identificadores

• Sorrisos canónicos: CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C(=NC=C3)NC(=O)C=N4)F)C5=CC(=CC=C5)F
• IUPAC Name: 1-[5-tert-butyl-2-(3-fluorophenyl)pyrazol-3-yl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• InChIKey: AJFKKXIBHCRFJO-UHFFFAOYSA-N
• INCHI: 1S/C27H23F2N7O3/c1-27(2,3)21-13-22(36(35-21)16-6-4-5-15(28)11-16)33-26(38)32-19-8-7-17(12-18(19)29)39-20-9-10-30-25-24(20)31-14-23(37)34-25/h4-14H,1-3H3,(H,30,34,37)(H2,32,33,38)
• SMILES isoméricas: CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C(=NC=C3)NC(=O)C=N4)F)C5=CC(=CC=C5)F
• PubChem CID: 91799359
• Peso molecular: 531.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Diarylethers Pyridopyrazines N-phenylureas Phenol ethers Phenoxy compounds Fluorobenzenes Pyridines and derivatives Aryl fluorides Pyrazines Heteroaromatic compounds Lactams Ureas Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Phenylpyrazole - N-phenylurea - Pyridopyrazine - Phenoxy compound - Phenol ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Pyrazine - Heteroaromatic compound - Urea - Lactam - Ether - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

Propriedades químicas e físicas

• Solubilidade: DMSO : 250 mg/mL (470.36 mM; Need ultrasonic)
• Peso molecular: 531.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 531.183 Da
• Monoisotopic Mass: 531.183 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 918.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% 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 1777832-90-2, the molecular formula is C27H23F2N7O3, and the molecular weight is 531.51 g/mol. InChIKey AJFKKXIBHCRFJO-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.