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Defactinib

Defactinib structure

CAS No:
1073154-85-4
Formula:
C20H21F3N8O3S
Chemical Name:
Defactinib
Synonyms:
Defactinib;VS 6063;VS6063;VS-6063;Defactinib(PF-04554878);N-methyl-4-(4-((3-(N-methylmethan-3-ylsulfonamido)pyrazin-2-yl)methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)benzamide;N-methyl-4-((4-(((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamideDefactinib(PF-04554878)(VS-6063);N-Methyl-4-[[4-[[[3-[methyl(methylsulfonyl)amino]-2-pyrazinyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]benzamide
Categories:
Biochemical Engineering > Inhibitors

Description

Defactinib is a novel FAK inhibitor with potential antiangiogenic and antineoplastic activities.

Defactinib has been investigated for the treatment of Malignant Pleural Mesothelioma.|Defactinib is an orally bioavailable, small-molecule focal adhesion kinase (FAK) inhibitor with potential antiangiogenic and antineoplastic activities. Defactinib inhibits FAK, which may prevent the integrin-mediated activation of several downstream signal transduction pathways, including those involving RAS/MEK/ERK and PI3K/Akt, thus inhibiting tumor cell migration, proliferation, survival, and tumor angiogenesis. The tyrosine kinase FAK, a signal transducer for integrins, is normally activated by binding to integrins in the extracellular matrix (ECM) but may be upregulated and constitutively activated in various tumor cell types.

Defactinib Basic Attributes

Molecular Weight：

510.496

Exact Mass：

510.140930

UNII：

53O87HA2QU

NCI Thesaurus Code：

C79809

Characteristics

PSA：

151

XLogP3：

1.4

Density：

1.495±0.06 g/cm3(Predicted)

Refractive Index：

1.616

Drug Information

MeSH Entry Terms：

defactinib

Defactinib Use and Manufacturing

Preparation of 4-(4-{[(3-methanesulfonyl-methyl-amino)-pyrazin-2-ylmethyl]-amino}-5-(trifluoromethyl)-pyrimidin-2-ylamino)-N-methyl-benzamide (15) Step 1. A suspension of B20 (0.3 mmol), B2 (0.3 mmol), and diisopropylethyl amine (0.9 mmol) in 1:1 (v:v) DCE/tBuOH was mixed at 80° C. for 9 hours. The mixture was allowed to cool to 25° C., and it was mixed at 25° C. for 20 hours. The mixture was then treated with 9:1 (v:v) ether/ethanol. The solids were collected and washed with water to provide 15. Yield: 0.23 mmol, 78percent. HPLC (KDC 10

Computed Properties

Molecular Weight:510.5
XLogP3:1.4
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:13
Rotatable Bond Count:8
Exact Mass:510.14094222
Monoisotopic Mass:510.14094222
Topological Polar Surface Area:151
Heavy Atom Count:35
Complexity:804
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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