| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA347617
Max Phase: Preclinical
Molecular Formula: C18H22N4O5S
Molecular Weight: 234.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1cccc(/C=N/N/C(N)=N/O)c1O.Cc1ccc(S(=O)(=O)O)cc1
Standard InChI: InChI=1S/C11H14N4O2.C7H8O3S/c1-2-4-8-5-3-6-9(10(8)16)7-13-14-11(12)15-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,5-7,16-17H,1,4H2,(H3,12,14,15);2-5H,1H3,(H,8,9,10)/b13-7+;
Standard InChI Key: RXMGSUKNJGBTRL-FTPOTTDRSA-N
Associated Targets(non-human)
Murine hepatitis virus 113 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: 234.26 | Molecular Weight (Monoisotopic): 234.1117 | AlogP: 0.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: 3.75 | CX LogP: 1.76 | CX LogD: 1.73 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.20 | Np Likeness Score: -0.55 |
References
| 1. Wang PH, Keck JG, Lien EJ, Lai MM.. (1990) Design, synthesis, testing, and quantitative structure-activity relationship analysis of substituted salicylaldehyde Schiff bases of 1-amino-3-hydroxyguanidine tosylate as new antiviral agents against coronavirus., 33 (2): [PMID:2153821] [10.1021/jm00164a023] |
Source
Source(1):