| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA160363
Max Phase: Preclinical
Molecular Formula: C24H28BrN3O2
Molecular Weight: 470.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(Br)cccc1N1CCN(CCCCOc2ccc3ccc(O)nc3c2)CC1
Standard InChI: InChI=1S/C24H28BrN3O2/c1-18-21(25)5-4-6-23(18)28-14-12-27(13-15-28)11-2-3-16-30-20-9-7-19-8-10-24(29)26-22(19)17-20/h4-10,17H,2-3,11-16H2,1H3,(H,26,29)
Standard InChI Key: CIZLWXDVVMPHBJ-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: 470.41 | Molecular Weight (Monoisotopic): 469.1365 | AlogP: 4.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.94 | CX Basic pKa: 8.24 | CX LogP: 5.88 | CX LogD: 4.98 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.33 |
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):