| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3588909
Max Phase: Preclinical
Molecular Formula: C14H14N2O2
Molecular Weight: 242.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCC(=O)Nc1ccccc1Oc1ccccc1
Standard InChI: InChI=1S/C14H14N2O2/c15-10-14(17)16-12-8-4-5-9-13(12)18-11-6-2-1-3-7-11/h1-9H,10,15H2,(H,16,17)
Standard InChI Key: IEROOQILFMDTCS-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: 242.28 | Molecular Weight (Monoisotopic): 242.1055 | AlogP: 2.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.91 | CX Basic pKa: 7.98 | CX LogP: 1.79 | CX LogD: 1.11 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -1.19 |
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):