| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3125601
Max Phase: Preclinical
Molecular Formula: C16H17Br2NO3
Molecular Weight: 431.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1C(=O)C=C(Nc2ccc(Br)cc2Br)CC1C
Standard InChI: InChI=1S/C16H17Br2NO3/c1-3-22-16(21)15-9(2)6-11(8-14(15)20)19-13-5-4-10(17)7-12(13)18/h4-5,7-9,15,19H,3,6H2,1-2H3
Standard InChI Key: CGVJQKNRIDKODW-UHFFFAOYSA-N
Associated Targets(non-human)
Hippocampus 432 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 431.12 | Molecular Weight (Monoisotopic): 428.9575 | AlogP: 4.30 | #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: 10.74 | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -0.46 |
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):