| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3588904
Max Phase: Preclinical
Molecular Formula: C17H15N3
Molecular Weight: 261.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cncc(-c2ccccc2NCc2ccncc2)c1
Standard InChI: InChI=1S/C17H15N3/c1-2-6-17(20-12-14-7-10-18-11-8-14)16(5-1)15-4-3-9-19-13-15/h1-11,13,20H,12H2
Standard InChI Key: ZMOSESDPLYLRJR-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: 261.33 | Molecular Weight (Monoisotopic): 261.1266 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.19 | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -1.20 |
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):