| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3588910
Max Phase: Preclinical
Molecular Formula: C15H26N2OS
Molecular Weight: 282.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCC1CCCC1)N1CCSC12CCNCC2
Standard InChI: InChI=1S/C15H26N2OS/c18-14(6-5-13-3-1-2-4-13)17-11-12-19-15(17)7-9-16-10-8-15/h13,16H,1-12H2
Standard InChI Key: AVEVOUGZRSAUPZ-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: 282.45 | Molecular Weight (Monoisotopic): 282.1766 | AlogP: 2.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.70 | CX LogP: 2.59 | CX LogD: 0.34 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -0.23 |
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):