| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202123
Max Phase: Preclinical
Molecular Formula: C21H24N2O8
Molecular Weight: 432.43
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/NC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)cc1
Standard InChI: InChI=1S/C21H24N2O8/c1-29-14-6-2-12(3-7-14)10-22-23-20(28)13-4-8-15(9-5-13)30-21-19(27)18(26)17(25)16(11-24)31-21/h2-10,16-19,21,24-27H,11H2,1H3,(H,23,28)/b22-10+/t16-,17+,18+,19-,21-/m1/s1
Standard InChI Key: SCUGUQSYCLGIJI-LDLUGTALSA-N
Associated Targets(non-human)
PA-I galactophilic lectin 65 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: 432.43 | Molecular Weight (Monoisotopic): 432.1533 | AlogP: -0.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 150.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.61 | CX Basic pKa: 1.35 | CX LogP: 0.23 | CX LogD: 0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: 0.25 |
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):