| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA160296
Max Phase: Preclinical
Molecular Formula: C24H31N3O3
Molecular Weight: 409.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
Standard InChI: InChI=1S/C24H31N3O3/c1-29-23-7-3-2-6-22(23)27-15-13-26(14-16-27)12-4-5-17-30-20-10-8-19-9-11-24(28)25-21(19)18-20/h2-3,6-8,10,18H,4-5,9,11-17H2,1H3,(H,25,28)
Standard InChI Key: HVSUPPZVIPTMEM-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Associated Targets(non-human)
Dopamine transporter 139 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: 409.53 | Molecular Weight (Monoisotopic): 409.2365 | AlogP: 3.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 54.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.51 | CX Basic pKa: 8.05 | CX LogP: 3.54 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.01 |
References
| 1. Oshiro Y, Sato S, Kurahashi N, Tanaka T, Kikuchi T, Tottori K, Uwahodo Y, Nishi T.. (1998) Novel antipsychotic agents with dopamine autoreceptor agonist properties: synthesis and pharmacology of 7-[4-(4-phenyl-1-piperazinyl)butoxy]-3,4-dihydro-2(1H)-quinolinone derivatives., 41 (5): [PMID:9513593] [10.1021/jm940608g] |
| 2. Chen X, Sassano MF, Zheng L, Setola V, Chen M, Bai X, Frye SV, Wetsel WC, Roth BL, Jin J.. (2012) Structure-functional selectivity relationship studies of β-arrestin-biased dopamine D₂ receptor agonists., 55 (16): [PMID:22845053] [10.1021/jm300603y] |
| 3. (2015) Functionally selective ligands of dopamine D2 receptors, |
Source
Source(2):