| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA555268
Max Phase: Preclinical
Molecular Formula: C13H20BrNO
Molecular Weight: 205.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CCCN1CCC(c2cccc(O)c2)C1
Standard InChI: InChI=1S/C13H19NO.BrH/c1-2-7-14-8-6-12(10-14)11-4-3-5-13(15)9-11;/h3-5,9,12,15H,2,6-8,10H2,1H3;1H
Standard InChI Key: LCAFOHSUEGTCAZ-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine receptor 1304 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: 205.30 | Molecular Weight (Monoisotopic): 205.1467 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.19 | CX Basic pKa: 9.40 | CX LogP: 2.26 | CX LogD: 0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.82 | Np Likeness Score: -0.65 |
References
| 1. Hacksell U, Arvidsson LE, Svensson U, Nilsson JL, Sanchez D, Wikström H, Lindberg P, Hjorth S, Carlsson A.. (1981) 3-Phenylpiperidines. Central dopamine-autoreceptor stimulating activity., 24 (12): [PMID:6796690] [10.1021/jm00144a021] |
Source
Source(1):