| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA179208
Max Phase: Preclinical
Molecular Formula: C18H21NO5S
Molecular Weight: 363.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC1OC(CO)C(O)C(NC(=O)c2ccc3ccccc3c2)C1O
Standard InChI: InChI=1S/C18H21NO5S/c1-25-18-16(22)14(15(21)13(9-20)24-18)19-17(23)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13-16,18,20-22H,9H2,1H3,(H,19,23)
Standard InChI Key: HYWXGAWINOSGGV-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: 363.44 | Molecular Weight (Monoisotopic): 363.1140 | AlogP: 0.74 | #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: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: 0.22 |
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):