| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198996
Max Phase: Preclinical
Molecular Formula: C14H19FN2O4S
Molecular Weight: 330.38
Associated Items:
Representations
Canonical SMILES: C[C@@H]1O[C@H](CNC(=S)Nc2ccc(F)cc2)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C14H19FN2O4S/c1-7-11(18)13(20)12(19)10(21-7)6-16-14(22)17-9-4-2-8(15)3-5-9/h2-5,7,10-13,18-20H,6H2,1H3,(H2,16,17,22)/t7-,10+,11+,12+,13+/m0/s1
Standard InChI Key: YIZNVHROJPYJAM-INBRJWNWSA-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: 330.38 | Molecular Weight (Monoisotopic): 330.1050 | AlogP: -0.02 | #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: 0.50 | CX LogD: 0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -0.27 |
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):