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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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 53 |
| Chiral Atom Count | 0 |
| Bond Count | 56 |
| Aromatic Bond Count | 25 |
Chemical Component Summary | |
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| 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? |
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| Name | N-6022 |
| Groups | investigational |
| Description | N6022 has been used in trials studying the treatment of Asthma and Cystic Fibrosis. |
| Synonyms | N-6022 |
| Categories |
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| 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
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL1738699 |
| PubChem | 44623946 |
| ChEMBL | CHEMBL1738699 |
