| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA158986
Max Phase: Preclinical
Molecular Formula: C23H28ClN3O2
Molecular Weight: 413.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4)CC3)cc2N1
Standard InChI: InChI=1S/C23H28ClN3O2/c24-19-4-3-5-20(16-19)27-13-11-26(12-14-27)10-1-2-15-29-21-8-6-18-7-9-23(28)25-22(18)17-21/h3-6,8,16-17H,1-2,7,9-15H2,(H,25,28)
Standard InChI Key: SHHUSQIOAKPGMO-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine transporter 139 Activities
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 |
|---|
Properties
| Molecular Weight: 413.95 | Molecular Weight (Monoisotopic): 413.1870 | AlogP: 4.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.51 | CX Basic pKa: 8.27 | CX LogP: 4.30 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.29 |
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):