| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269725
Max Phase: Preclinical
Molecular Formula: C23H24O4
Molecular Weight: 364.44
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1ccc(OCCC3CCCC3)cc1)C2=O
Standard InChI: InChI=1S/C23H24O4/c1-25-19-10-11-20-21(15-19)27-22(23(20)24)14-17-6-8-18(9-7-17)26-13-12-16-4-2-3-5-16/h6-11,14-16H,2-5,12-13H2,1H3/b22-14-
Standard InChI Key: FLBPTMUXVNGHSH-HMAPJEAMSA-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: 364.44 | Molecular Weight (Monoisotopic): 364.1675 | AlogP: 5.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.21 |
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):