| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281314
Max Phase: Preclinical
Molecular Formula: C28H20FNO2
Molecular Weight: 421.47
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(ON=C(c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1
Standard InChI: InChI=1S/C28H20FNO2/c29-25-16-14-22(15-17-25)27(31)20-13-21-11-18-26(19-12-21)32-30-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-20H/b20-13+
Standard InChI Key: PRBURSNPNWRCRI-DEDYPNTBSA-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: 421.47 | Molecular Weight (Monoisotopic): 421.1478 | AlogP: 6.55 | #Rotatable Bonds: 7 |
| 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: 2.72 | CX LogP: 7.54 | CX LogD: 7.54 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.15 | Np Likeness Score: -0.43 |
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):