| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3120243
Max Phase: Preclinical
Molecular Formula: C16H21N3O
Molecular Weight: 271.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2ncn1CCCN1CCCCC1
Standard InChI: InChI=1S/C16H21N3O/c20-16-14-7-2-3-8-15(14)17-13-19(16)12-6-11-18-9-4-1-5-10-18/h2-3,7-8,13H,1,4-6,9-12H2
Standard InChI Key: WUQNHSICRZGUAS-UHFFFAOYSA-N
Associated Targets(non-human)
Trachea 249 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: 271.36 | Molecular Weight (Monoisotopic): 271.1685 | AlogP: 2.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.13 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.98 | CX LogP: 1.88 | CX LogD: 0.29 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -1.51 |
References
| 1. Špulák M, Pourová J, Vopršálová M, Mikušek J, Kuneš J, Vacek J, Ghavre M, Gathergood N, Pour M.. (2014) Novel bronchodilatory quinazolines and quinoxalines: synthesis and biological evaluation., 74 [PMID:24445313] [10.1016/j.ejmech.2013.12.024] |
Source
Source(1):