Bonannione A

Base Information

• Chemical Name: Bonannione A
• CAS No.: 475207-59-1
• Molecular Formula: C21H16ClF3N4O3
• Molecular Weight: 637.03
• Hs Code.: 29159000
• DSSTox Substance ID: DTXSID10420836
• Nikkaji Number: J1.068.809D,J691.524H
• Wikidata: Q82232130
• Metabolomics Workbench ID: 143799
• ChEMBL ID: CHEMBL374130
• Mol file: 475207-59-1.mol

Synonyms:bonannione A

Chemical Property of Bonannione A

Chemical Property:

• Appearance/Colour: White to off-white crystalline powder
• Boiling Point: 523.3 °C at 760 mmHg
• Flash Point: 270.3 °C
• PSA: 155.10000
• Density: 1.454 g/cm³
• LogP: 8.40910
• Storage Temp.: 2-8°C(protect from light)
• Solubility.: Soluble in DMSO (up to 200 mg/ml) or in Ethanol (up to 3 mg/ml).
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 408.19367399
• Heavy Atom Count: 30
• Complexity: 642

Purity/Quality:

99%, ^*data from raw suppliers

Sorafenib tosylate ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 28-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O)C)C
• Isomeric SMILES: CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)/C)C
• Description: Sorafenib (475207-59-1) was initially developed as a Raf kinase inhibitor, IC50 = 6 nM, but has been shown to inhibit many receptor tyrosine kinases including BRAF (IC50 = 22 nM); VEGFR-2 (IC50 = 90 nM); VEGFR-3 (IC50 = 20 nM); PDGFR-β (IC50 = 57 nM); Flt3 (IC50 = 58 nM); c-KIT (IC50 = 68 nM); FGFR-1 (IC50 = 580 nM).1?Paradoxically more potent in a cellular assay (IC50 = 20 nM) compared to an isolated enzyme assay (IC50 = 107 nM) for c-Fms.2?Inhibits activation of MAPK pathway and ERK phosphorylation.3?Induces caspase-independent apoptosis in melanoma cells.4?Sorafenib is a clinically useful anticancer agent.
• Uses: Sorafenib Tosylate (Bay 43-9006) is a multikinase inhibitor of Raf-1, B-Raf and VEGFR-2 with IC50 of 6 nM, 22 nM and 90 nM, respectively An inhibitor of Flk-1 (VEGFR), PDGFR and Raf kinases.