| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA369683
Max Phase: Preclinical
Molecular Formula: C17H22N4O5S
Molecular Weight: 394.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC1OC(CO)C(O)C(n2cc(C(=O)NCc3ccccc3)nn2)C1O
Standard InChI: InChI=1S/C17H22N4O5S/c1-27-17-15(24)13(14(23)12(9-22)26-17)21-8-11(19-20-21)16(25)18-7-10-5-3-2-4-6-10/h2-6,8,12-15,17,22-24H,7,9H2,1H3,(H,18,25)
Standard InChI Key: XOPJQNRJGIFUQS-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: 394.45 | Molecular Weight (Monoisotopic): 394.1311 | AlogP: -0.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 129.73 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: | CX LogP: 0.15 | CX LogD: 0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -0.66 |
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):