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ID: ALA1803051
Max Phase: Preclinical
Molecular Formula: C26H35N5O4
Molecular Weight: 481.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCn1cc(COc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
Standard InChI: InChI=1S/C26H35N5O4/c1-4-34-16-15-31-19-22(27-28-31)20-35-25-10-9-21(17-26(25)33-3)18-29-11-13-30(14-12-29)23-7-5-6-8-24(23)32-2/h5-10,17,19H,4,11-16,18,20H2,1-3H3
Standard InChI Key: YOQUNJDFYTYTTC-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: 481.60 | Molecular Weight (Monoisotopic): 481.2689 | AlogP: 3.23 | #Rotatable Bonds: 12 |
| Polar Surface Area: 74.11 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.05 | CX LogP: 3.34 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -1.73 |
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):