| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183545
Max Phase: Preclinical
Molecular Formula: C23H31N3O4S
Molecular Weight: 445.59
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC(=S)N(CC(O)COc2ccc(CC(N)=O)cc2)C(C)C)cc1
Standard InChI: InChI=1S/C23H31N3O4S/c1-4-29-20-11-7-18(8-12-20)25-23(31)26(16(2)3)14-19(27)15-30-21-9-5-17(6-10-21)13-22(24)28/h5-12,16,19,27H,4,13-15H2,1-3H3,(H2,24,28)(H,25,31)
Standard InChI Key: YOKMRTLFALKPRH-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: 445.59 | Molecular Weight (Monoisotopic): 445.2035 | AlogP: 2.96 | #Rotatable Bonds: 11 |
| Polar Surface Area: 97.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.33 |
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):