| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193802
Max Phase: Preclinical
Molecular Formula: C17H14N4O3S
Molecular Weight: 354.39
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
Standard InChI: InChI=1S/C17H14N4O3S/c1-11(16-9-12-5-2-3-8-15(12)24-16)19-20-17(25)18-13-6-4-7-14(10-13)21(22)23/h2-10H,1H3,(H2,18,20,25)/b19-11+
Standard InChI Key: DKOZRJREUJLVBM-YBFXNURJSA-N
Associated Targets(non-human)
Urease 750 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: 354.39 | Molecular Weight (Monoisotopic): 354.0787 | AlogP: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.29 | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: -1.90 |
References
| 1. Yang W, Feng Q, Peng Z, Wang G.. (2022) An overview on the synthetic urease inhibitors with structure-activity relationship and molecular docking., 234 [PMID:35305460] [10.1016/j.ejmech.2022.114273] |
Source
Source(1):