| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA162645
Max Phase: Preclinical
Molecular Formula: C16H21F3N2
Molecular Weight: 298.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(CC/C=C/c2cccc(C(F)(F)F)c2)CC1
Standard InChI: InChI=1S/C16H21F3N2/c1-20-9-11-21(12-10-20)8-3-2-5-14-6-4-7-15(13-14)16(17,18)19/h2,4-7,13H,3,8-12H2,1H3/b5-2+
Standard InChI Key: RMEPJCDUESJVLY-GORDUTHDSA-N
Associated Targets(Human)
Dopamine receptor 115 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: 298.35 | Molecular Weight (Monoisotopic): 298.1657 | AlogP: 3.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.42 | CX LogP: 3.54 | CX LogD: 2.48 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -0.81 |
References
| 1. Glennon RA, Salley JJ, Steinsland OS, Nelson S.. (1981) Synthesis and evaluation of novel alkylpiperazines as potential dopamine antagonists., 24 (6): [PMID:7252977] [10.1021/jm00138a007] |
Source
Source(1):