| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1803028
Max Phase: Preclinical
Molecular Formula: C54H72N10O8
Molecular Weight: 989.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCOCCOCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
Standard InChI: InChI=1S/C54H72N10O8/c1-65-49-15-7-5-13-47(49)61-25-21-59(22-26-61)39-43-17-19-51(53(37-43)67-3)71-31-9-11-45-41-63(57-55-45)29-33-69-35-36-70-34-30-64-42-46(56-58-64)12-10-32-72-52-20-18-44(38-54(52)68-4)40-60-23-27-62(28-24-60)48-14-6-8-16-50(48)66-2/h5-8,13-20,37-38,41-42H,9-12,21-36,39-40H2,1-4H3
Standard InChI Key: ZUGNJYHFOIGGOO-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: 989.23 | Molecular Weight (Monoisotopic): 988.5535 | AlogP: 6.31 | #Rotatable Bonds: 29 |
| Polar Surface Area: 148.22 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 7.36 | CX LogP: 6.85 | CX LogD: 6.53 |
| Aromatic Rings: 6 | Heavy Atoms: 72 | QED Weighted: 0.05 | Np Likeness Score: -0.80 |
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):