7KD

~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide


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Chemical Component Summary

Name~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
Identifiers~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
FormulaC20 H21 F3 N8 O3 S
Molecular Weight510.493
TypeNON-POLYMER
Isomeric SMILESCNC(=O)c1ccc(cc1)Nc2ncc(c(n2)NCc3c(nccn3)N(C)S(=O)(=O)C)C(F)(F)F
InChIInChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
InChIKeyFWLMVFUGMHIOAA-UHFFFAOYSA-N

Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count58
Aromatic Bond Count18

Drug Info: DrugBank

DrugBank IDDB12282 
NameDefactinib
Groups investigational
DescriptionDefactinib has been investigated for the treatment of Malignant Pleural Mesothelioma.
Synonyms
  • N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
  • Defactinib Hydrochloride
  • Defactinib
Categories
  • Acids, Carbocyclic
  • Amides
  • Benzene Derivatives
  • Benzoates
  • Focal Adhesion Kinase 1, antagonists & inhibitors
CAS number1073154-85-4

Related Resource References

Resource NameReference
Pharos CHEMBL3137331
PubChem 25117126
ChEMBL CHEMBL3137331