| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197997
Max Phase: Preclinical
Molecular Formula: C28H25ClN2O10
Molecular Weight: 584.97
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)Nc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])cc2)CC(O)C1O
Standard InChI: InChI=1S/C28H25ClN2O10/c29-17-5-8-19(20(12-17)31(39)40)16-3-6-18(7-4-16)30-27(37)28(38)13-23(34)26(36)24(14-28)41-25(35)10-2-15-1-9-21(32)22(33)11-15/h1-12,23-24,26,32-34,36,38H,13-14H2,(H,30,37)/b10-2+/t23?,24-,26?,28+/m1/s1
Standard InChI Key: HSDDVWZWJRKMCC-RZLJTWSYSA-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: 584.97 | Molecular Weight (Monoisotopic): 584.1198 | AlogP: 3.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 199.69 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.21 | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.08 | Np Likeness Score: 0.44 |
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):