| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267623
Max Phase: Preclinical
Molecular Formula: C14H8ClN3O4S2
Molecular Weight: 381.82
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(-c2ccc([N+](=O)[O-])o2)s1)c1ccccc1Cl
Standard InChI: InChI=1S/C14H8ClN3O4S2/c15-9-4-2-1-3-8(9)10(19)7-23-14-17-16-13(24-14)11-5-6-12(22-11)18(20)21/h1-6H,7H2
Standard InChI Key: VBVWMMKYWHUGMG-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: 381.82 | Molecular Weight (Monoisotopic): 380.9645 | AlogP: 4.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.13 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.88 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.27 | Np Likeness Score: -2.41 |
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):