| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA175745
Max Phase: Preclinical
Molecular Formula: C14H24N4O5S
Molecular Weight: 360.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)c1cn(C2C(O)C(CO)OC(SC)C2O)nn1
Standard InChI: InChI=1S/C14H24N4O5S/c1-3-4-5-15-13(22)8-6-18(17-16-8)10-11(20)9(7-19)23-14(24-2)12(10)21/h6,9-12,14,19-21H,3-5,7H2,1-2H3,(H,15,22)
Standard InChI Key: MXYUMBCDPIFURO-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: 360.44 | Molecular Weight (Monoisotopic): 360.1467 | AlogP: -0.85 | #Rotatable Bonds: 7 |
| 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: 11.63 | CX Basic pKa: | CX LogP: -0.26 | CX LogD: -0.26 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -0.49 |
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):