| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206478
Max Phase: Preclinical
Molecular Formula: C17H14Cl2N6O3S
Molecular Weight: 453.31
Associated Items:
Representations
Canonical SMILES: Cc1nc2cc(Cl)c(Cl)cc2n1CC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C17H14Cl2N6O3S/c1-9-20-14-6-12(18)13(19)7-15(14)24(9)8-16(26)22-23-17(29)21-10-2-4-11(5-3-10)25(27)28/h2-7H,8H2,1H3,(H,22,26)(H2,21,23,29)
Standard InChI Key: QESLUAQYSARTNW-UHFFFAOYSA-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: 453.31 | Molecular Weight (Monoisotopic): 452.0225 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 114.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 5.97 | CX LogP: 3.63 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: -2.47 |
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):