| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179653
Max Phase: Preclinical
Molecular Formula: C21H25NO5
Molecular Weight: 371.43
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)c2c(O)cc(OCC=C(C)C)cc2OC)cc1
Standard InChI: InChI=1S/C21H25NO5/c1-14(2)9-10-27-17-11-18(23)20(19(12-17)26-4)21(24)22-13-15-5-7-16(25-3)8-6-15/h5-9,11-12,23H,10,13H2,1-4H3,(H,22,24)
Standard InChI Key: BKEHCNGPWDZFCS-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: 371.43 | Molecular Weight (Monoisotopic): 371.1733 | AlogP: 3.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.18 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: 0.16 |
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):