| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1803050
Max Phase: Preclinical
Molecular Formula: C29H41N5O3
Molecular Weight: 507.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1cc(CCCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
Standard InChI: InChI=1S/C29H41N5O3/c1-4-5-15-34-23-25(30-31-34)10-8-9-20-37-28-14-13-24(21-29(28)36-3)22-32-16-18-33(19-17-32)26-11-6-7-12-27(26)35-2/h6-7,11-14,21,23H,4-5,8-10,15-20,22H2,1-3H3
Standard InChI Key: SVCSCOQWJKNMQT-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: 507.68 | Molecular Weight (Monoisotopic): 507.3209 | AlogP: 4.82 | #Rotatable Bonds: 14 |
| Polar Surface Area: 64.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.06 | CX LogP: 5.33 | CX LogD: 5.16 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -1.43 |
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):