| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279818
Max Phase: Preclinical
Molecular Formula: C20H25NO2
Molecular Weight: 311.43
Associated Items:
Representations
Canonical SMILES: COc1cc(CCN(C)C)c2c(c1OC)-c1ccccc1CC2
Standard InChI: InChI=1S/C20H25NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-8,13H,9-12H2,1-4H3
Standard InChI Key: YBEFJOYLICFFIN-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 311.43 | Molecular Weight (Monoisotopic): 311.1885 | AlogP: 3.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.14 | CX LogP: 4.10 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: 0.58 |
References
| 1. Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R.. (2020) Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations., 208 [PMID:32949964] [10.1016/j.ejmech.2020.112792] |
Source
Source(1):