| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4067721
Max Phase: Preclinical
Molecular Formula: C32H32O8
Molecular Weight: 544.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(/C=C/C(=O)C(=Cc2ccc(OC)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OCC)c2)ccc1O
Standard InChI: InChI=1S/C32H32O8/c1-5-39-30-18-21(9-14-27(30)35)7-12-25(33)24(17-23-11-16-29(37-3)32(20-23)38-4)26(34)13-8-22-10-15-28(36)31(19-22)40-6-2/h7-20,35-36H,5-6H2,1-4H3/b12-7+,13-8+
Standard InChI Key: WLTVKAVQCIVLIT-INOXDZRUSA-N
Associated Targets(Human)
DLD-1 (17511 Activities)
SOD1 Tchem Superoxide dismutase 1/2 (13 Activities)
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SOD2 Tbio Superoxide dismutase [Mn], mitochondrial (6 Activities)
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SOD3 Tbio Extracellular superoxide dismutase [Cu-Zn] (18 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 544.60 | Molecular Weight (Monoisotopic): 544.2097 | AlogP: 5.86 | #Rotatable Bonds: 13 |
| Polar Surface Area: 111.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.79 | CX Basic pKa: | CX LogP: 6.58 | CX LogD: 6.56 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.16 | Np Likeness Score: 0.09 |
References
| 1. Rišiaňová L, Fischer-Fodor E, Valentová J, Tatomir C, Corina Decea N, Virag P, Pechová I, Devínsky F, Miklášová N.. (2017) Synthesis, structural characterization and biological activity of novel Knoevenagel condensates on DLD-1 human colon carcinoma., 27 (11): [PMID:28438541] [10.1016/j.bmcl.2017.04.031] |
Source
Source(1):