| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3588908
Max Phase: Preclinical
Molecular Formula: C12H17NO3
Molecular Weight: 223.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1OCC1CNCCO1
Standard InChI: InChI=1S/C12H17NO3/c1-14-11-4-2-3-5-12(11)16-9-10-8-13-6-7-15-10/h2-5,10,13H,6-9H2,1H3
Standard InChI Key: CHUROPRTMCQLIS-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: 223.27 | Molecular Weight (Monoisotopic): 223.1208 | AlogP: 1.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.19 | CX LogP: 1.13 | CX LogD: 0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -0.14 |
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):