7KD

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

Created:	2016-11-04
Last modified:	2017-12-06

Find Related PDB Entry
1 entries where 7KD is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	18

2D diagram of 7KD

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
Systematic Name (OpenEye OEToolkits)	~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
Formula	C₂₀ H₂₁ F₃ N₈ O₃ S
Molecular Weight	510.493
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)[S](C)(=O)=O)n2)C(F)(F)F)cc1
SMILES	OpenEye OEToolkits	2.0.6	CNC(=O)c1ccc(cc1)Nc2ncc(c(n2)NCc3c(nccn3)N(C)S(=O)(=O)C)C(F)(F)F
Canonical SMILES	CACTVS	3.385	CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)[S](C)(=O)=O)n2)C(F)(F)F)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CNC(=O)c1ccc(cc1)Nc2ncc(c(n2)NCc3c(nccn3)N(C)S(=O)(=O)C)C(F)(F)F
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	FWLMVFUGMHIOAA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12282
Name	Defactinib
Groups	investigational
Description	Defactinib 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 Sulfones Sulfur Compounds
CAS number	1073154-85-4

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3137331
PubChem	25117126
ChEMBL	CHEMBL3137331

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.