| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283620
Max Phase: Preclinical
Molecular Formula: C36H48N2O3
Molecular Weight: 556.79
Associated Items:
Representations
Canonical SMILES: CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1)[C@@H]1CCc2cc(O)c(O)cc2C1
Standard InChI: InChI=1S/C36H48N2O3/c1-3-18-37(31-13-12-28-24-35(40)36(41)25-30(28)23-31)20-16-26-8-10-27(11-9-26)17-21-38(19-4-2)32-14-15-33-29(22-32)6-5-7-34(33)39/h5-11,24-25,31-32,39-41H,3-4,12-23H2,1-2H3/t31-,32+/m1/s1
Standard InChI Key: FWACCHRUKMDWQL-ZWXJPIIXSA-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: 556.79 | Molecular Weight (Monoisotopic): 556.3665 | AlogP: 6.43 | #Rotatable Bonds: 12 |
| Polar Surface Area: 67.17 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.08 | CX Basic pKa: 10.74 | CX LogP: 6.34 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: 0.00 |
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):