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ID: ALA4756611
Max Phase: Preclinical
Molecular Formula: C18H16O4
Molecular Weight: 296.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C=C/C(=O)c2ccc(O)cc2)ccc1O
Standard InChI: InChI=1S/C18H16O4/c1-22-18-12-13(6-11-17(18)21)4-2-3-5-16(20)14-7-9-15(19)10-8-14/h2-12,19,21H,1H3/b4-2+,5-3+
Standard InChI Key: QAVLJFHJNQFAJN-ZUVMSYQZSA-N
Associated Targets(Human)
Calpain 1 1269 Activities
Cathepsin B 3822 Activities
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Cathepsin L 3852 Activities
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SH-SY5Y 11521 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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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: 296.32 | Molecular Weight (Monoisotopic): 296.1049 | AlogP: 3.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.87 | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: 0.77 |
References
| 1. Jeon KH,Lee E,Jun KY,Eom JE,Kwak SY,Na Y,Kwon Y. (2016) Neuroprotective effect of synthetic chalcone derivatives as competitive dual inhibitors against μ-calpain and cathepsin B through the downregulation of tau phosphorylation and insoluble Aβ peptide formation., 121 [PMID:27318120] [10.1016/j.ejmech.2016.06.008] |
Source
Source(1):