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

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1 entries where 7KD is found as a standalone ligand

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

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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
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

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Focal adhesion kinase 1	MAAAYLDPNLNHTPNSSTKTHLGTGMERSPGAMERVLKVFHYFESNSEPT...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682