| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208331
Max Phase: Preclinical
Molecular Formula: C18H21NO9
Molecular Weight: 395.36
Associated Items:
Representations
Canonical SMILES: CCOc1c(Nc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c(=O)c1=O
Standard InChI: InChI=1S/C18H21NO9/c1-2-26-17-11(13(22)15(17)24)19-8-3-5-9(6-4-8)27-18-16(25)14(23)12(21)10(7-20)28-18/h3-6,10,12,14,16,18-21,23,25H,2,7H2,1H3/t10-,12-,14+,16+,18+/m1/s1
Standard InChI Key: CPHPCOAFZWCOON-GNELUTOVSA-N
Associated Targets(non-human)
Adhesin protein fimH 338 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: 395.36 | Molecular Weight (Monoisotopic): 395.1216 | AlogP: -1.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 154.78 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.85 | CX Basic pKa: | CX LogP: -0.90 | CX LogD: -0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: 0.84 |
References
| 1. 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):