| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA157810
Max Phase: Preclinical
Molecular Formula: C23H27BrClN3O2
Molecular Weight: 492.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Br)CC3)cc2N1
Standard InChI: InChI=1S/C23H27BrClN3O2/c24-23-19(25)4-3-5-21(23)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
Standard InChI Key: XPAAWNROLDHCCS-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: 492.85 | Molecular Weight (Monoisotopic): 491.0975 | AlogP: 4.97 | #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: 7.00 | CX LogP: 5.07 | CX LogD: 4.92 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.06 |
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):