| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4633638
Max Phase: Preclinical
Molecular Formula: C18H17NO3
Molecular Weight: 295.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cc(C)c(O)c(Cc2c[nH]c3ccccc23)c1O
Standard InChI: InChI=1S/C18H17NO3/c1-10-7-14(11(2)20)18(22)15(17(10)21)8-12-9-19-16-6-4-3-5-13(12)16/h3-7,9,19,21-22H,8H2,1-2H3
Standard InChI Key: MUMNMIPHAOHSBS-UHFFFAOYSA-N
Associated Targets(non-human)
Hemagglutinin 38 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 295.34 | Molecular Weight (Monoisotopic): 295.1208 | AlogP: 3.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.53 | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: 0.45 |
References
| 1. Wu G, Yu G, Yu Y, Yang S, Duan Z, Wang W, Liu Y, Yu R, Li J, Zhu T, Gu Q, Li D.. (2020) Chemoreactive-Inspired Discovery of Influenza A Virus Dual Inhibitor to Block Hemagglutinin-Mediated Adsorption and Membrane Fusion., 63 (13): [PMID:32520560] [10.1021/acs.jmedchem.0c00312] |
Source
Source(1):