| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272414
Max Phase: Preclinical
Molecular Formula: C18H13FN2O
Molecular Weight: 292.31
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(F)cc1)c1ccc(-n2ccnc2)cc1
Standard InChI: InChI=1S/C18H13FN2O/c19-16-6-1-14(2-7-16)3-10-18(22)15-4-8-17(9-5-15)21-12-11-20-13-21/h1-13H/b10-3+
Standard InChI Key: RNMGCCPENKUPRK-XCVCLJGOSA-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: 292.31 | Molecular Weight (Monoisotopic): 292.1012 | AlogP: 3.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.05 | CX LogP: 3.80 | CX LogD: 3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -1.47 |
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):