| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3588907
Max Phase: Preclinical
Molecular Formula: C16H18N2O
Molecular Weight: 254.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCN(C(=O)c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C16H18N2O/c17-12-7-13-18(15-10-5-2-6-11-15)16(19)14-8-3-1-4-9-14/h1-6,8-11H,7,12-13,17H2
Standard InChI Key: PWOTVYBICZWUOI-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: 254.33 | Molecular Weight (Monoisotopic): 254.1419 | AlogP: 2.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.33 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.77 | CX LogP: 2.19 | CX LogD: -0.09 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -1.17 |
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):