| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1803023
Max Phase: Preclinical
Molecular Formula: C52H68N10O6
Molecular Weight: 929.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
Standard InChI: InChI=1S/C52H68N10O6/c1-63-47-17-11-9-15-45(47)59-29-25-57(26-30-59)35-41-19-21-49(51(33-41)65-3)67-39-43-37-61(55-53-43)23-13-7-5-6-8-14-24-62-38-44(54-56-62)40-68-50-22-20-42(34-52(50)66-4)36-58-27-31-60(32-28-58)46-16-10-12-18-48(46)64-2/h9-12,15-22,33-34,37-38H,5-8,13-14,23-32,35-36,39-40H2,1-4H3
Standard InChI Key: ZMVCPWQWTYDCHV-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Dopamine D3 receptor 14368 Activities
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Dopamine D4 receptor 7907 Activities
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Associated Targets(non-human)
Dopamine D1 receptor 376 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: 929.18 | Molecular Weight (Monoisotopic): 928.5323 | AlogP: 7.75 | #Rotatable Bonds: 25 |
| Polar Surface Area: 129.76 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 7.35 | CX LogP: 8.25 | CX LogD: 7.93 |
| Aromatic Rings: 6 | Heavy Atoms: 68 | QED Weighted: 0.05 | Np Likeness Score: -0.81 |
References
| 1. Kühhorn J, Hübner H, Gmeiner P.. (2011) Bivalent dopamine D2 receptor ligands: synthesis and binding properties., 54 (13): [PMID:21599022] [10.1021/jm2004859] |
Source
Source(1):