| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA156180
Max Phase: Preclinical
Molecular Formula: C15H18N4O7S
Molecular Weight: 226.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\O)N/N=C/c1c(O)cc(O)cc1O
Standard InChI: InChI=1S/C8H10N4O4.C7H8O3S/c9-8(12-16)11-10-3-5-6(14)1-4(13)2-7(5)15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,13-16H,(H3,9,11,12);2-5H,1H3,(H,8,9,10)/b10-3+;
Standard InChI Key: JGMSYMJWILQERY-ORVWSRSGSA-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: 226.19 | Molecular Weight (Monoisotopic): 226.0702 | AlogP: -0.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 143.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.54 | CX Basic pKa: 3.42 | CX LogP: 0.05 | CX LogD: 0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.17 | Np Likeness Score: -0.11 |
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):