| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3247967
Max Phase: Preclinical
Molecular Formula: C19H25N3O3S2
Molecular Weight: 407.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1
Standard InChI: InChI=1S/C19H25N3O3S2/c1-12(23)20-16-2-4-17(5-3-16)27(24,25)22-18(26)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-11H2,1H3,(H,20,23)(H2,21,22,26)
Standard InChI Key: QNPGFPXVZQBELO-UHFFFAOYSA-N
Associated Targets(non-human)
unidentified influenza virus 265 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: 407.56 | Molecular Weight (Monoisotopic): 407.1337 | AlogP: 2.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.30 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.05 | CX Basic pKa: | CX LogP: 2.68 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.30 |
References
| 1. Tilley JW, Levitan P, Kramer MJ.. (1979) Adamantylthiourea derivatives as antiviral agents., 22 (8): [PMID:490532] [10.1021/jm00194a025] |
Source
Source(1):