| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266776
Max Phase: Preclinical
Molecular Formula: C17H11N3O3S
Molecular Weight: 337.36
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccccc2cc1-c1csc(N/N=C/c2ccco2)n1
Standard InChI: InChI=1S/C17H11N3O3S/c21-16-13(8-11-4-1-2-6-15(11)23-16)14-10-24-17(19-14)20-18-9-12-5-3-7-22-12/h1-10H,(H,19,20)/b18-9+
Standard InChI Key: VLTUMZDAPJAKRL-GIJQJNRQSA-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: 337.36 | Molecular Weight (Monoisotopic): 337.0521 | AlogP: 3.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.20 | CX Basic pKa: 2.63 | CX LogP: 4.07 | CX LogD: 4.06 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.35 | Np Likeness Score: -1.73 |
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):