| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271476
Max Phase: Preclinical
Molecular Formula: C12H7N3O4S2
Molecular Weight: 321.34
Associated Items:
Representations
Canonical SMILES: O=C1N/C(=N\c2cccs2)S/C1=C\c1ccc([N+](=O)[O-])o1
Standard InChI: InChI=1S/C12H7N3O4S2/c16-11-8(6-7-3-4-10(19-7)15(17)18)21-12(14-11)13-9-2-1-5-20-9/h1-6H,(H,13,14,16)/b8-6-
Standard InChI Key: BLDZFZKYUXADCA-VURMDHGXSA-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: 321.34 | Molecular Weight (Monoisotopic): 320.9878 | AlogP: 3.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.66 | CX Basic pKa: 0.59 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -2.06 |
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):