| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282644
Max Phase: Preclinical
Molecular Formula: C25H21NO2
Molecular Weight: 367.45
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=C/C(=O)c2ccc(O/N=C3\CCc4ccccc43)cc2)cc1
Standard InChI: InChI=1S/C25H21NO2/c1-18-6-8-19(9-7-18)10-17-25(27)21-11-14-22(15-12-21)28-26-24-16-13-20-4-2-3-5-23(20)24/h2-12,14-15,17H,13,16H2,1H3/b17-10+,26-24+
Standard InChI Key: VELDMZBTINAQKC-GJZCOSEASA-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: 367.45 | Molecular Weight (Monoisotopic): 367.1572 | AlogP: 5.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.66 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.23 | CX LogP: 6.31 | CX LogD: 6.31 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -0.30 |
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):