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ID: ALA5276671
Max Phase: Preclinical
Molecular Formula: C36H56N2O2
Molecular Weight: 548.86
Associated Items:
Representations
Canonical SMILES: CCCN(CCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@@H]1CCc2c(O)cccc2C1
Standard InChI: InChI=1S/C36H56N2O2/c1-3-23-37(31-19-21-33-29(27-31)15-13-17-35(33)39)25-11-9-7-5-6-8-10-12-26-38(24-4-2)32-20-22-34-30(28-32)16-14-18-36(34)40/h13-18,31-32,39-40H,3-12,19-28H2,1-2H3/t31-,32+
Standard InChI Key: SQYZBSPQNGOKJY-MEKGRNQZSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Dopamine D3 receptor 14368 Activities
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Associated Targets(non-human)
Dopamine D2 receptor 7893 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dopamine D3 receptor 1050 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 548.86 | Molecular Weight (Monoisotopic): 548.4342 | AlogP: 8.06 | #Rotatable Bonds: 17 |
| Polar Surface Area: 46.94 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.73 | CX Basic pKa: 11.34 | CX LogP: 7.90 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -0.11 |
References
| 1. Dinda B, Das B, Biswas S, Sharma H, Armstrong C, Yedlapudi D, Antonio T, Reith M, Dutta AK.. (2023) Bivalent dopamine agonists with co-operative binding and functional activities at dopamine D2 receptors, modulate aggregation and toxicity of alpha synuclein protein., 78 [PMID:36571976] [10.1016/j.bmc.2022.117131] |
Source
Source(1):