| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1803054
Max Phase: Preclinical
Molecular Formula: C50H72N10O5
Molecular Weight: 893.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CN2CCN(C)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
Standard InChI: InChI=1S/C50H72N10O5/c1-55-25-27-56(28-26-55)37-41-19-21-47(49(35-41)62-3)64-33-13-15-43-39-59(53-51-43)23-11-7-5-6-8-12-24-60-40-44(52-54-60)16-14-34-65-48-22-20-42(36-50(48)63-4)38-57-29-31-58(32-30-57)45-17-9-10-18-46(45)61-2/h9-10,17-22,35-36,39-40H,5-8,11-16,23-34,37-38H2,1-4H3
Standard InChI Key: CAQUTUYOOHXKBM-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Dopamine D3 receptor 14368 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 893.19 | Molecular Weight (Monoisotopic): 892.5687 | AlogP: 7.03 | #Rotatable Bonds: 27 |
| Polar Surface Area: 120.53 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 7.79 | CX LogP: 7.57 | CX LogD: 6.88 |
| Aromatic Rings: 5 | Heavy Atoms: 65 | QED Weighted: 0.05 | Np Likeness Score: -0.87 |
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):