022

3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid

Created:	2011-02-09
Last modified:	2020-06-05

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1 entries where 022 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	25

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Chemical Component Summary
Name	3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
Synonyms	N6022
Systematic Name (OpenEye OEToolkits)	3-[1-(4-aminocarbonyl-2-methyl-phenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid
Formula	C₂₄ H₂₂ N₄ O₃
Molecular Weight	414.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCc4ccc(c2ccc(n1ccnc1)cc2)n4c3c(cc(C(=O)N)cc3)C
SMILES	CACTVS	3.370	Cc1cc(ccc1n2c(CCC(O)=O)ccc2c3ccc(cc3)n4ccnc4)C(N)=O
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)O)C(=O)N
Canonical SMILES	CACTVS	3.370	Cc1cc(ccc1n2c(CCC(O)=O)ccc2c3ccc(cc3)n4ccnc4)C(N)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)O)C(=O)N
InChI	InChI	1.03	InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
InChIKey	InChI	1.03	YVPGZQLRPAGKLA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12206
Name	N-6022
Groups	investigational
Description	N6022 has been used in trials studying the treatment of Asthma and Cystic Fibrosis.
Synonyms	N-6022
Categories	Acids, Carbocyclic Amides Benzene Derivatives Benzoates
CAS number	1208315-24-5

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Carbonyl reductase [NADPH] 1	MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQL...	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