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ID: ALA1803053
Max Phase: Preclinical
Molecular Formula: C37H54N8O3
Molecular Weight: 658.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
Standard InChI: InChI=1S/C37H54N8O3/c1-4-14-32-29-44(40-38-32)20-11-7-5-6-8-12-21-45-30-33(39-41-45)15-13-26-48-36-19-18-31(27-37(36)47-3)28-42-22-24-43(25-23-42)34-16-9-10-17-35(34)46-2/h9-10,16-19,27,29-30H,4-8,11-15,20-26,28H2,1-3H3
Standard InChI Key: RRSNTPLBDRZYRF-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
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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: 658.89 | Molecular Weight (Monoisotopic): 658.4319 | AlogP: 6.21 | #Rotatable Bonds: 21 |
| Polar Surface Area: 95.59 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 7.06 | CX LogP: 7.04 | CX LogD: 6.88 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.10 | Np Likeness Score: -1.14 |
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):