| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198654
Max Phase: Preclinical
Molecular Formula: C18H22N2O4
Molecular Weight: 330.38
Associated Items:
Representations
Canonical SMILES: CCOc1cc(O)c(C(=O)NCc2ccc(NC)cc2)c(OC)c1
Standard InChI: InChI=1S/C18H22N2O4/c1-4-24-14-9-15(21)17(16(10-14)23-3)18(22)20-11-12-5-7-13(19-2)8-6-12/h5-10,19,21H,4,11H2,1-3H3,(H,20,22)
Standard InChI Key: HUTODGKKXZEUCM-UHFFFAOYSA-N
Associated Targets(non-human)
Human rhinovirus sp. 1587 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 330.38 | Molecular Weight (Monoisotopic): 330.1580 | AlogP: 2.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.19 | CX Basic pKa: 4.63 | CX LogP: 2.63 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -0.51 |
References
| 1. Valipour M.. (2022) Chalcone-amide, a privileged backbone for the design and development of selective SARS-CoV/SARS-CoV-2 papain-like protease inhibitors., 240 [PMID:35797899] [10.1016/j.ejmech.2022.114572] |
Source
Source(1):