| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272342
Max Phase: Preclinical
Molecular Formula: C17H16O3
Molecular Weight: 268.31
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C17H16O3/c1-2-20-16-10-6-14(7-11-16)17(19)12-5-13-3-8-15(18)9-4-13/h3-12,18H,2H2,1H3/b12-5+
Standard InChI Key: CDHWNXIYADIGFA-LFYBBSHMSA-N
Associated Targets(Human)
Monoamine oxidase B 8835 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Properties
| Molecular Weight: 268.31 | Molecular Weight (Monoisotopic): 268.1099 | AlogP: 3.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -0.09 |
References
| 1. Guglielmi P, Mathew B, Secci D, Carradori S.. (2020) Chalcones: Unearthing their therapeutic possibility as monoamine oxidase B inhibitors., 205 [PMID:32920430] [10.1016/j.ejmech.2020.112650] |
Source
Source(1):