| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3588905
Max Phase: Preclinical
Molecular Formula: C16H16N4
Molecular Weight: 264.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nc(CNCc3cccnc3)c[nH]2)cc1
Standard InChI: InChI=1S/C16H16N4/c1-2-6-14(7-3-1)16-19-12-15(20-16)11-18-10-13-5-4-8-17-9-13/h1-9,12,18H,10-11H2,(H,19,20)
Standard InChI Key: KXVZAGNGTPQIGZ-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: 264.33 | Molecular Weight (Monoisotopic): 264.1375 | AlogP: 2.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: 7.05 | CX LogP: 2.03 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -1.44 |
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):