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

2D diagram of 022

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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

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1738699
PubChem	44623946
ChEMBL	CHEMBL1738699

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.