| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450053
Max Phase: Preclinical
Molecular Formula: C18H25NO8
Molecular Weight: 383.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)NC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)cc1OC
Standard InChI: InChI=1S/C18H25NO8/c1-24-11-6-4-10(8-12(11)25-2)5-7-14(20)19-9-13-15(21)16(22)17(23)18(26-3)27-13/h4-8,13,15-18,21-23H,9H2,1-3H3,(H,19,20)/b7-5+/t13-,15-,16+,17+,18+/m1/s1
Standard InChI Key: MSOXNRHEAAYSSF-UJMIPNDGSA-N
Associated Targets(non-human)
Fucose-binding lectin PA-IIL 188 Activities
PA-I galactophilic lectin 65 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 383.40 | Molecular Weight (Monoisotopic): 383.1580 | AlogP: -0.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: | CX LogP: -0.53 | CX LogD: -0.53 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: 0.86 |
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. Singh K, Kulkarni SS.. (2022) Small Carbohydrate Derivatives as Potent Antibiofilm Agents., 65 (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039] |
| 4. Wagner S, Sommer R, Hinsberger S, Lu C, Hartmann RW, Empting M, Titz A.. (2016) Novel Strategies for the Treatment of Pseudomonas aeruginosa Infections., 59 (13): [PMID:26804741] [10.1021/acs.jmedchem.5b01698] |
Source
Source(1):