| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA541278
Max Phase: Preclinical
Molecular Formula: C12H18BrNO
Molecular Weight: 191.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CN1CCCC(c2cccc(O)c2)C1
Standard InChI: InChI=1S/C12H17NO.BrH/c1-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10;/h2,4,6,8,11,14H,3,5,7,9H2,1H3;1H
Standard InChI Key: NRUPLXXVPWIZPB-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: 191.27 | Molecular Weight (Monoisotopic): 191.1310 | AlogP: 2.20 | #Rotatable Bonds: 1 |
| 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: 10.08 | CX Basic pKa: 8.83 | CX LogP: 1.96 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: 0.04 |
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):