| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215033
Max Phase: Preclinical
Molecular Formula: C19H19N3O5
Molecular Weight: 369.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CC(O)c2ccc(-n3cccn3)cc2)c([N+](=O)[O-])cc1OC
Standard InChI: InChI=1S/C19H19N3O5/c1-26-18-11-14(16(22(24)25)12-19(18)27-2)10-17(23)13-4-6-15(7-5-13)21-9-3-8-20-21/h3-9,11-12,17,23H,10H2,1-2H3
Standard InChI Key: ZDNOEAOCPKPENN-UHFFFAOYSA-N
Associated Targets(non-human)
rhinovirus B14 1052 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: 369.38 | Molecular Weight (Monoisotopic): 369.1325 | AlogP: 3.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.61 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.39 |
References
| 1. Da Costa L, Scheers E, Coluccia A, Rosetti A, Roche M, Neyts J, Terme T, Cirilli R, Mirabelli C, Silvestri R, Vanelle P.. (2017) Heterocyclic pharmacochemistry of new rhinovirus antiviral agents: A combined computational and experimental study., 140 [PMID:28987610] [10.1016/j.ejmech.2017.09.036] |
Source
Source(1):