| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA175842
Max Phase: Preclinical
Molecular Formula: C14H19NO5S
Molecular Weight: 313.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC1OC(CO)C(O)C(NC(=O)c2ccccc2)C1O
Standard InChI: InChI=1S/C14H19NO5S/c1-21-14-12(18)10(11(17)9(7-16)20-14)15-13(19)8-5-3-2-4-6-8/h2-6,9-12,14,16-18H,7H2,1H3,(H,15,19)
Standard InChI Key: DSWQBYQHKBAXDG-UHFFFAOYSA-N
Associated Targets(non-human)
Galectin-3 98 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 313.38 | Molecular Weight (Monoisotopic): 313.0984 | AlogP: -0.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: | CX LogP: -0.01 | CX LogD: -0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: 0.35 |
References
| 1. Salameh BA, Leffler H, Nilsson UJ.. (2005) 3-(1,2,3-Triazol-1-yl)-1-thio-galactosides as small, efficient, and hydrolytically stable inhibitors of galectin-3., 15 (14): [PMID:15963723] [10.1016/j.bmcl.2005.05.084] |
Source
Source(1):