| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3125607
Max Phase: Preclinical
Molecular Formula: C13H13Br2NO
Molecular Weight: 359.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC(=O)C=C(Nc2ccc(Br)cc2Br)C1
Standard InChI: InChI=1S/C13H13Br2NO/c1-8-4-10(7-11(17)5-8)16-13-3-2-9(14)6-12(13)15/h2-3,6-8,16H,4-5H2,1H3
Standard InChI Key: PEGMDEQRYGGNHY-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: 359.06 | Molecular Weight (Monoisotopic): 356.9364 | AlogP: 4.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -0.24 |
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):