| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192006
Max Phase: Preclinical
Molecular Formula: C16H24NO8PS
Molecular Weight: 421.41
Associated Items:
Representations
Canonical SMILES: COP(=O)(O)O[C@@H]1[C@@H](NC(=O)c2ccc(C)cc2)[C@@H](O)[C@@H](CO)O[C@H]1SC
Standard InChI: InChI=1S/C16H24NO8PS/c1-9-4-6-10(7-5-9)15(20)17-12-13(19)11(8-18)24-16(27-3)14(12)25-26(21,22)23-2/h4-7,11-14,16,18-19H,8H2,1-3H3,(H,17,20)(H,21,22)/t11-,12+,13+,14-,16+/m1/s1
Standard InChI Key: JFFUHCUJICCLEK-SRTKAIALSA-N
Associated Targets(Human)
Galectin-7 120 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: 421.41 | Molecular Weight (Monoisotopic): 421.0960 | AlogP: 0.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 134.55 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.89 | CX Basic pKa: | CX LogP: 0.76 | CX LogD: -1.62 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: 0.49 |
References
| 1. Wang N, Kong Y, Li J, Hu Y, Li X, Jiang S, Dong C.. (2022) Synthesis and application of phosphorylated saccharides in researching carbohydrate-based drugs., 68 [PMID:35696797] [10.1016/j.bmc.2022.116806] |
Source
Source(1):