| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3125606
Max Phase: Preclinical
Molecular Formula: C15H15Br2NO3
Molecular Weight: 417.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCC(Nc2ccc(Br)cc2Br)=CC1=O
Standard InChI: InChI=1S/C15H15Br2NO3/c1-2-21-15(20)11-5-4-10(8-14(11)19)18-13-6-3-9(16)7-12(13)17/h3,6-8,11,18H,2,4-5H2,1H3
Standard InChI Key: PXTWXMJLJHNFFU-UHFFFAOYSA-N
Associated Targets(non-human)
Hippocampus 432 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 417.10 | Molecular Weight (Monoisotopic): 414.9419 | AlogP: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.45 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: -0.40 |
References
| 1. Edafiogho IO, Qaddoumi MG, Ananthalakshmi KV, Phillips OA, Kombian SB.. (2014) Synthesis, neuronal activity and mechanisms of action of halogenated enaminones., 76 [PMID:24565570] [10.1016/j.ejmech.2014.02.002] |
Source
Source(1):