| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4862340
Max Phase: Preclinical
Molecular Formula: C14H25NO11
Molecular Weight: 383.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1
Standard InChI Key: HMQPEDMEOBLSQB-RPHKZZMBSA-N
Associated Targets(Human)
Galectin-1 387 Activities
Molecule Features
| Natural Product: Yes | 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: 383.35 | Molecular Weight (Monoisotopic): 383.1428 | AlogP: -5.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 198.40 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.49 | CX Basic pKa: | CX LogP: -4.99 | CX LogD: -4.99 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.23 | Np Likeness Score: 1.90 |
References
| 1. Porciúncula-González C, Cagnoni AJ, Fontana C, Mariño KV, Saenz-Méndez P, Giacomini C, Irazoqui G.. (2021) Structural insights in galectin-1-glycan recognition: Relevance of the glycosidic linkage and the N-acetylation pattern of sugar moieties., 44 [PMID:34293617] [10.1016/j.bmc.2021.116309] |
Source
Source(1):