| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA177243
Max Phase: Preclinical
Molecular Formula: C15H25N3O5S
Molecular Weight: 359.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC1OC(CO)C(O)C(n2cc(C3(O)CCCCC3)nn2)C1O
Standard InChI: InChI=1S/C15H25N3O5S/c1-24-14-13(21)11(12(20)9(8-19)23-14)18-7-10(16-17-18)15(22)5-3-2-4-6-15/h7,9,11-14,19-22H,2-6,8H2,1H3
Standard InChI Key: DZZAHGGHQMNKPS-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: 359.45 | Molecular Weight (Monoisotopic): 359.1515 | AlogP: -0.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 120.86 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: | CX LogP: 0.30 | CX LogD: 0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: 0.37 |
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):