| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531537
Max Phase: Preclinical
Molecular Formula: C13H15BrN2O
Molecular Weight: 295.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(=O)NCCn1c(Br)cc2ccccc21
Standard InChI: InChI=1S/C13H15BrN2O/c1-2-13(17)15-7-8-16-11-6-4-3-5-10(11)9-12(16)14/h3-6,9H,2,7-8H2,1H3,(H,15,17)
Standard InChI Key: OQUBELQAULVUBC-UHFFFAOYSA-N
Associated Targets(Human)
Melatonin receptor 989 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 295.18 | Molecular Weight (Monoisotopic): 294.0368 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.92 | Np Likeness Score: -1.40 |
References
| 1. Wang SY, Shi XC, Laborda P.. (2020) Indole-based melatonin analogues: Synthetic approaches and biological activity., 185 [PMID:31727472] [10.1016/j.ejmech.2019.111847] |
Source
Source(1):