| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199980
Max Phase: Preclinical
Molecular Formula: C21H33ClN2OS
Molecular Weight: 397.03
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(Cl)c1
Standard InChI: InChI=1S/C21H33ClN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-20(25)24-21(26)23-19-15-13-14-18(22)17-19/h13-15,17H,2-12,16H2,1H3,(H2,23,24,25,26)
Standard InChI Key: HTWYZAYGZXELNS-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: 397.03 | Molecular Weight (Monoisotopic): 396.2002 | AlogP: 6.85 | #Rotatable Bonds: 13 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.26 | CX Basic pKa: | CX LogP: 7.95 | CX LogD: 7.94 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.28 | Np Likeness Score: -1.36 |
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):