| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267221
Max Phase: Preclinical
Molecular Formula: C33H46N4OS
Molecular Weight: 546.83
Associated Items:
Representations
Canonical SMILES: CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3nc(N)sc3C2)cc1)[C@H]1CCc2c(O)cccc2C1
Standard InChI: InChI=1S/C33H46N4OS/c1-3-18-36(27-12-14-29-26(22-27)6-5-7-31(29)38)20-16-24-8-10-25(11-9-24)17-21-37(19-4-2)28-13-15-30-32(23-28)39-33(34)35-30/h5-11,27-28,38H,3-4,12-23H2,1-2H3,(H2,34,35)/t27-,28-/m0/s1
Standard InChI Key: SGWUMXOWOUGLMJ-NSOVKSMOSA-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: 546.83 | Molecular Weight (Monoisotopic): 546.3392 | AlogP: 6.05 | #Rotatable Bonds: 12 |
| Polar Surface Area: 65.62 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.94 | CX Basic pKa: 11.19 | CX LogP: 6.45 | CX LogD: 1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -0.54 |
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):