| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275133
Max Phase: Preclinical
Molecular Formula: C10H9N3O4S
Molecular Weight: 267.27
Associated Items:
Representations
Canonical SMILES: Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C10H9N3O4S/c1-12-7-11-9(13(14)15)10(12)18(16,17)8-5-3-2-4-6-8/h2-7H,1H3
Standard InChI Key: RROUABPKRUXIBP-UHFFFAOYSA-N
Associated Targets(non-human)
Helicobacter pylori 3113 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: 267.27 | Molecular Weight (Monoisotopic): 267.0314 | AlogP: 1.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.61 | Np Likeness Score: -1.51 |
References
| 1. Ghobadi E, Ghanbarimasir Z, Emami S.. (2021) A review on the structures and biological activities of anti-Helicobacter pylori agents., 223 [PMID:34218084] [10.1016/j.ejmech.2021.113669] |
Source
Source(1):