| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5185783
Max Phase: Preclinical
Molecular Formula: C35H37N3O16S
Molecular Weight: 787.75
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c/c(=N\C(=S)Nc3cccc([N+](=O)[O-])c3)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O
Standard InChI: InChI=1S/C35H37N3O16S/c1-14-27(42)29(44)31(46)33(50-14)54-32-30(45)28(43)25(13-39)53-34(32)51-18-10-21(41)26-19(37-35(55)36-16-4-3-5-17(9-16)38(47)48)12-23(52-24(26)11-18)15-6-7-22(49-2)20(40)8-15/h3-12,14,25,27-34,39-46H,13H2,1-2H3,(H,36,55)/b37-19+/t14-,25+,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1
Standard InChI Key: IRIDBTBBLFCNKP-WKGZRXTISA-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: 787.75 | Molecular Weight (Monoisotopic): 787.1895 | AlogP: 0.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 288.66 | Molecular Species: NEUTRAL | HBA: 17 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.26 | CX Basic pKa: | CX LogP: 1.19 | CX LogD: 0.82 |
| Aromatic Rings: 4 | Heavy Atoms: 55 | QED Weighted: 0.06 | Np Likeness Score: 0.85 |
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):