Inhibitor Report for: 6ZWE-Cpd3
| 6ZWE-Cpd3 | Type | Multitarget |
|---|
| | Antioxidant |
| | Benzodioxo |
| | Alkyl linked bis-ligand |
| Other_Name | QRH |
| Chemical_Nomenclature | (6-((2E,4E)-5-(Benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide |
| | (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide |
| Formula | C36H41BrNO3P |
| | C36H38NO3P |
| MW | 646.59 |
| | 563.67 |
|  |
| Paper | Chavarria_2021_Antioxidants.(Basel)_10_329 |
| Structure | 6ZWE |
| | 6ZWI |
| Comment | IC50 microM 5.74+/-0.32 eelACHE 0.0179+/-0.0009 eqBCHE 2.0+/-0.2 humanAChE3.0+/-0.4 humanBCHE |
| Gene_locus | human-BCHE |
| | human-ACHE |
| Family | BCHE |
| | ACHE |
| InChIKey | MGDDMFTVZAXBTJ-UHFFFAOYSA-N |
| | XYBUESNIYRZZQB-XSDFDVSCSA-N |
| CanonicalSMILES | C15=C(C=CC(=C1)CCCCC(=O)NCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)OCO5.[Br-] |
| | c1ccc(cc1)P(CCCCCCNC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)(c4ccccc4)c5ccccc5 |
| InChI | InChI=1S/C36H40NO3P.BrH/c38-36(23-13-12-16-30-24-25-34-35(28-30)40-29-39-34)37-26-14-1-2-15-27-41(31-17-6-3-7-18-31,32-19-8-4-9-20-32)33-21-10-5-11-22-33;/h3-11,17-22,24-25,28H,1-2,12-16,23,26-27,29H2;1H |
| | InChI=1S/C36H38NO3P/c38-36(23-13-12-16-30-24-25-34-35(28-30)40-29-39-34)37-26-14-1-2-15-27-41(31-17-6-3-7-18-31,32-19-8-4-9-20-32)33-21-10-5-11-22-33/h3-13,16-25,28,41H,1-2,14-15,26-27,29H2,(H,37,38)/b16-12+,23-13+ |
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