| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA161850
Max Phase: Preclinical
Molecular Formula: C25H31N3O3
Molecular Weight: 421.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1N1CCN(CCCCOc2ccc3ccc(O)nc3c2)CC1
Standard InChI: InChI=1S/C25H31N3O3/c1-2-30-24-8-4-3-7-23(24)28-16-14-27(15-17-28)13-5-6-18-31-21-11-9-20-10-12-25(29)26-22(20)19-21/h3-4,7-12,19H,2,5-6,13-18H2,1H3,(H,26,29)
Standard InChI Key: POSMARWRXDNPAX-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine transporter 139 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alpha-1 adrenergic receptor 91 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 |
|---|
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: 421.54 | Molecular Weight (Monoisotopic): 421.2365 | AlogP: 4.32 | #Rotatable Bonds: 9 |
| Polar Surface Area: 58.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.94 | CX Basic pKa: 8.05 | CX LogP: 4.80 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.37 |
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] |
Source
Source(1):