| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4874352
Max Phase: Preclinical
Molecular Formula: C18H23N3O8
Molecular Weight: 409.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cccc(-n2cc(CO[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]3O)nn2)c1
Standard InChI: InChI=1S/C18H23N3O8/c1-26-17(25)10-4-3-5-12(6-10)21-7-11(19-20-21)9-28-16-14(23)13(8-22)29-18(27-2)15(16)24/h3-7,13-16,18,22-24H,8-9H2,1-2H3/t13-,14+,15-,16+,18-/m1/s1
Standard InChI Key: KZETYPXBXJDZCW-RIUYPTKQSA-N
Associated Targets(Human)
Galectin-8 303 Activities
Galectin-3 545 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 409.40 | Molecular Weight (Monoisotopic): 409.1485 | AlogP: -0.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 145.39 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.28 | CX Basic pKa: | CX LogP: -0.13 | CX LogD: -0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: 0.05 |
References
| 1. Hassan M, van Klaveren S, Håkansson M, Diehl C, Kovačič R, Baussière F, Sundin AP, Dernovšek J, Walse B, Zetterberg F, Leffler H, Anderluh M, Tomašič T, Jakopin Ž, Nilsson UJ.. (2021) Benzimidazole-galactosides bind selectively to the Galectin-8 N-Terminal domain: Structure-based design and optimisation., 223 [PMID:34225180] [10.1016/j.ejmech.2021.113664] |
Source
Source(1):