| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3590203
Max Phase: Preclinical
Molecular Formula: C15H14N2
Molecular Weight: 222.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(-c2ccccc2CCN)c1
Standard InChI: InChI=1S/C15H14N2/c16-9-8-13-5-1-2-7-15(13)14-6-3-4-12(10-14)11-17/h1-7,10H,8-9,16H2
Standard InChI Key: ZJOYJTZKSVHYQN-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: 222.29 | Molecular Weight (Monoisotopic): 222.1157 | AlogP: 2.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.81 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.75 | CX LogP: 2.89 | CX LogD: 0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.87 | Np Likeness Score: -0.58 |
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):