| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192834
Max Phase: Preclinical
Molecular Formula: C15H22N2O4S
Molecular Weight: 326.42
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=S)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
Standard InChI: InChI=1S/C15H22N2O4S/c1-8-3-5-10(6-4-8)17-15(22)16-7-11-13(19)14(20)12(18)9(2)21-11/h3-6,9,11-14,18-20H,7H2,1-2H3,(H2,16,17,22)/t9-,11+,12+,13+,14+/m0/s1
Standard InChI Key: PXOFZLBJKHLLEW-BTXBGFNFSA-N
Associated Targets(non-human)
Fucose-binding lectin PA-IIL 188 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: 326.42 | Molecular Weight (Monoisotopic): 326.1300 | AlogP: 0.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.57 | CX Basic pKa: | CX LogP: 0.87 | CX LogD: 0.87 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -0.05 |
References
| 1. Mała P, Siebs E, Meiers J, Rox K, Varrot A, Imberty A, Titz A.. (2022) Discovery of N-β-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB., 65 (20.0): [PMID:36256875] [10.1021/acs.jmedchem.2c01373] |
Source
Source(1):