| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215826
Max Phase: Preclinical
Molecular Formula: C17H16N2O5
Molecular Weight: 328.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C[C@@H](O)c2ccc(C#N)cc2)c([N+](=O)[O-])cc1OC
Standard InChI: InChI=1S/C17H16N2O5/c1-23-16-8-13(14(19(21)22)9-17(16)24-2)7-15(20)12-5-3-11(10-18)4-6-12/h3-6,8-9,15,20H,7H2,1-2H3/t15-/m1/s1
Standard InChI Key: SHXURCRTXJCIFS-OAHLLOKOSA-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: 328.32 | Molecular Weight (Monoisotopic): 328.1059 | AlogP: 2.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.77 |
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):