DJY

3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid

Created:	2017-10-30
Last modified:	2018-10-31

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1 entries where DJY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	0
Bond Count	68
Aromatic Bond Count	18

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Chemical Component Summary
Name	3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxy-phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid
Formula	C₂₈ H₂₇ N₅ O₅
Molecular Weight	513.544
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cc(c(cc1[C@H]=C)C(=O)Nc2ccc(\C(=N)N)cc2)c4ccc(C(=O)NCC3CC3)nc4C(O)=O
SMILES	CACTVS	3.385	COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C(=O)NCC4CC4
SMILES	OpenEye OEToolkits	2.0.6	COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(=N)N)c3ccc(nc3C(=O)O)C(=O)NCC4CC4
Canonical SMILES	CACTVS	3.385	COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C(=O)NCC4CC4
Canonical SMILES	OpenEye OEToolkits	2.0.6	[H]/N=C(\c1ccc(cc1)NC(=O)c2cc(c(cc2c3ccc(nc3C(=O)O)C(=O)NCC4CC4)OC)C=C)/N
InChI	InChI	1.03	InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)
InChIKey	InChI	1.03	TUWMKPVJGGWGNL-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12120
Name	Avoralstat
Groups	investigational
Description	Avoralstat has been used in trials studying the prevention of HAE and Hereditary Angioedema.
Synonyms	Avoralstat 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid 3-(2-((4-Carbamimidoylphenyl)carbamoyl)-4-ethenyl-5-methoxyphenyl)-6-((cyclopropylmethyl)carbamoyl)pyridine-2-carboxylic acid BCX-4161 3-[2-(4-carbamimidoyl-phenylcarbamoyl)-5-methoxy-4-vinyl-phenyl]-6-(cyclopropylmethyl-carbamoyl)-pyridine-2-carboxylic acid BCX4161
Categories	Acids, Carbocyclic Alkenes Amides Amidines Benzene Derivatives Benzoates Cycloparaffins Hydrocarbons, Acyclic Pyridines
CAS number	918407-35-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Kallikrein-2	MWDLVLSIALSVGCTGAVPLIQSRIVGGWECEKHSQPWQVAVYSHGWAHC...	unknown	inhibitor
Kininogen-1	MKLITILFLCSRLLLSLTQESQSEEIDCNDKDLFKAVDAALKKYNSQNQS...	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