DKK

N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide

Created:	2008-01-25
Last modified:	2011-06-04

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1 entries where DKK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	12

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Chemical Component Summary
Name	N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide
Systematic Name (OpenEye OEToolkits)	N-(2-carbamimidamidooxyethyl)-2-[6-cyano-3-[(2,2-difluoro-2-pyridin-2-yl-ethyl)amino]-2-fluoro-phenyl]ethanamide
Formula	C₁₉ H₂₀ F₃ N₇ O₂
Molecular Weight	435.403
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(c1ncccc1)CNc2ccc(C#N)c(c2F)CC(=O)NCCONC(=[N@H])N
SMILES	CACTVS	3.341	NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C#N
Canonical SMILES	CACTVS	3.341	NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C(\N)/NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C#N
InChI	InChI	1.03	InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
InChIKey	InChI	1.03	STHCHQXQLDMISY-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB07665
Name	N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide
Groups	experimental
Synonyms	N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Prothrombin	MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEE...	unknown

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