| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181737
Max Phase: Preclinical
Molecular Formula: C16H20O7
Molecular Weight: 324.33
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C(\C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1
Standard InChI: InChI=1S/C16H20O7/c17-8-12-15(21)16(22)14(20)11(23-12)6-10(7-13(18)19)9-4-2-1-3-5-9/h1-5,7,11-12,14-17,20-22H,6,8H2,(H,18,19)/b10-7+/t11-,12+,14-,15-,16+/m0/s1
Standard InChI Key: YOJLSHOYHCYZMG-PPCFQUJOSA-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: 324.33 | Molecular Weight (Monoisotopic): 324.1209 | AlogP: -0.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 127.45 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.92 | CX Basic pKa: | CX LogP: -0.55 | CX LogD: -3.75 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: 1.02 |
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):