| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3588906
Max Phase: Preclinical
Molecular Formula: C17H20ClN3O
Molecular Weight: 317.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNCC(=O)N1CCn2cccc2C1c1cccc(Cl)c1
Standard InChI: InChI=1S/C17H20ClN3O/c1-2-19-12-16(22)21-10-9-20-8-4-7-15(20)17(21)13-5-3-6-14(18)11-13/h3-8,11,17,19H,2,9-10,12H2,1H3
Standard InChI Key: DGECYLLQPJGNOA-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: 317.82 | Molecular Weight (Monoisotopic): 317.1295 | AlogP: 2.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.27 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.90 | CX LogP: 2.45 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -1.60 |
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):