| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268003
Max Phase: Preclinical
Molecular Formula: C17H12BrNO
Molecular Weight: 326.19
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(Br)cc1)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C17H12BrNO/c18-13-8-5-12(6-9-13)7-10-17(20)15-11-19-16-4-2-1-3-14(15)16/h1-11,19H/b10-7+
Standard InChI Key: RVUJDYIDVJKIFK-JXMROGBWSA-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: 326.19 | Molecular Weight (Monoisotopic): 325.0102 | AlogP: 4.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.86 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: -0.17 |
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):