| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276859
Max Phase: Preclinical
Molecular Formula: C12H9N3O2S
Molecular Weight: 259.29
Associated Items:
Representations
Canonical SMILES: NNc1nc(-c2cc3ccccc3oc2=O)cs1
Standard InChI: InChI=1S/C12H9N3O2S/c13-15-12-14-9(6-18-12)8-5-7-3-1-2-4-10(7)17-11(8)16/h1-6H,13H2,(H,14,15)
Standard InChI Key: FLKAPQQREGENAH-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: 259.29 | Molecular Weight (Monoisotopic): 259.0415 | AlogP: 2.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.00 | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.42 | Np Likeness Score: -1.41 |
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):