| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3588912
Max Phase: Preclinical
Molecular Formula: C15H18N2O
Molecular Weight: 242.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2NCCCn3cccc32)cc1
Standard InChI: InChI=1S/C15H18N2O/c1-18-13-7-5-12(6-8-13)15-14-4-2-10-17(14)11-3-9-16-15/h2,4-8,10,15-16H,3,9,11H2,1H3
Standard InChI Key: UFSKZOWPLMDYJO-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-2c adrenergic receptor 4876 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: 242.32 | Molecular Weight (Monoisotopic): 242.1419 | AlogP: 2.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.19 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.55 | CX LogP: 2.27 | CX LogD: 1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: -0.46 |
References
| 1. Szőllősi E, Bobok A, Kiss L, Vass M, Kurkó D, Kolok S, Visegrády A, Keserű GM.. (2015) Cell-based and virtual fragment screening for adrenergic α2C receptor agonists., 23 (14): [PMID:25648685] [10.1016/j.bmc.2015.01.013] |
Source
Source(1):