| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198588
Max Phase: Preclinical
Molecular Formula: C22H18N2O6S
Molecular Weight: 438.46
Associated Items:
Representations
Canonical SMILES: Oc1ccc(C2Oc3cc(O)cc(O)c3/C(=N/C(=S)Nc3ccccc3)C2O)c(O)c1
Standard InChI: InChI=1S/C22H18N2O6S/c25-12-6-7-14(15(27)8-12)21-20(29)19(18-16(28)9-13(26)10-17(18)30-21)24-22(31)23-11-4-2-1-3-5-11/h1-10,20-21,25-29H,(H,23,31)/b24-19-
Standard InChI Key: ZQUTYBLKNCJVOP-CLCOLTQESA-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: 438.46 | Molecular Weight (Monoisotopic): 438.0886 | AlogP: 3.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 134.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.41 | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: 0.66 |
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):