| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3125603
Max Phase: Preclinical
Molecular Formula: C20H17Br2NO3
Molecular Weight: 479.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1C(=O)C=C(Nc2ccc(Br)cc2Br)CC1c1ccccc1
Standard InChI: InChI=1S/C20H17Br2NO3/c1-26-20(25)19-15(12-5-3-2-4-6-12)10-14(11-18(19)24)23-17-8-7-13(21)9-16(17)22/h2-9,11,15,19,23H,10H2,1H3
Standard InChI Key: WNXNXCQQIDWFAS-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: 479.17 | Molecular Weight (Monoisotopic): 476.9575 | AlogP: 5.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.92 | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.49 | 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):