| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA174503
Max Phase: Preclinical
Molecular Formula: C12H21N3O4S
Molecular Weight: 303.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cn(C2C(O)C(CO)OC(SC)C2O)nn1
Standard InChI: InChI=1S/C12H21N3O4S/c1-3-4-7-5-15(14-13-7)9-10(17)8(6-16)19-12(20-2)11(9)18/h5,8-12,16-18H,3-4,6H2,1-2H3
Standard InChI Key: BPLPAEXIUKSCIA-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: 303.38 | Molecular Weight (Monoisotopic): 303.1253 | AlogP: -0.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.63 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.85 | CX Basic pKa: 0.43 | CX LogP: 0.24 | CX LogD: 0.24 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.10 |
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):