| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218778
Max Phase: Preclinical
Molecular Formula: C15H16N2O5
Molecular Weight: 304.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CC(O)c2cccnc2)c([N+](=O)[O-])cc1OC
Standard InChI: InChI=1S/C15H16N2O5/c1-21-14-7-11(12(17(19)20)8-15(14)22-2)6-13(18)10-4-3-5-16-9-10/h3-5,7-9,13,18H,6H2,1-2H3
Standard InChI Key: ZLFNBWJQXSVCLW-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: 304.30 | Molecular Weight (Monoisotopic): 304.1059 | AlogP: 2.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.96 | CX Basic pKa: 4.70 | CX LogP: 1.69 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -0.75 |
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):