| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4441817
Max Phase: Preclinical
Molecular Formula: C11H17NO6S2
Molecular Weight: 323.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H17NO6S2/c1-6-9(13)11(15)10(14)7(18-6)5-12-20(16,17)8-3-2-4-19-8/h2-4,6-7,9-15H,5H2,1H3/t6-,7+,9+,10+,11+/m0/s1
Standard InChI Key: WRIRYERYALMTGC-CNYIRLTGSA-N
Associated Targets(non-human)
Fucose-binding lectin PA-IIL 188 Activities
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 323.39 | Molecular Weight (Monoisotopic): 323.0497 | AlogP: -1.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.79 | CX Basic pKa: | CX LogP: -0.88 | CX LogD: -0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.56 | Np Likeness Score: -0.33 |
References
| 1. Sommer R, Rox K, Wagner S, Hauck D, Henrikus SS, Newsad S, Arnold T, Ryckmans T, Brönstrup M, Imberty A, Varrot A, Hartmann RW, Titz A.. (2019) Anti-biofilm Agents against Pseudomonas aeruginosa: A Structure-Activity Relationship Study of C-Glycosidic LecB Inhibitors., 62 (20): [PMID:31553873] [10.1021/acs.jmedchem.9b01120] |
| 2. Parrino B, Schillaci D, Carnevale I, Giovannetti E, Diana P, Cirrincione G, Cascioferro S.. (2019) Synthetic small molecules as anti-biofilm agents in the struggle against antibiotic resistance., 161 [PMID:30347328] [10.1016/j.ejmech.2018.10.036] |
| 3. 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] |
| 4. Singh K, Kulkarni SS.. (2022) Small Carbohydrate Derivatives as Potent Antibiofilm Agents., 65 (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039] |
Source
Source(1):