| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3125609
Max Phase: Preclinical
Molecular Formula: C21H19I2NO3
Molecular Weight: 587.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1C(=O)C=C(Nc2ccc(I)cc2I)CC1c1ccccc1
Standard InChI: InChI=1S/C21H19I2NO3/c1-2-27-21(26)20-16(13-6-4-3-5-7-13)11-15(12-19(20)25)24-18-9-8-14(22)10-17(18)23/h3-10,12,16,20,24H,2,11H2,1H3
Standard InChI Key: LVHHYACWXXQNSE-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: 587.19 | Molecular Weight (Monoisotopic): 586.9454 | AlogP: 5.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.59 | CX Basic pKa: | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.30 | Np Likeness Score: -0.56 |
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):