| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876675
Max Phase: Preclinical
Molecular Formula: C12H22O11
Molecular Weight: 342.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1
Standard InChI Key: DLRVVLDZNNYCBX-VDGMBKLFSA-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: 342.30 | Molecular Weight (Monoisotopic): 342.1162 | AlogP: -5.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 189.53 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.25 | CX Basic pKa: | CX LogP: -4.70 | CX LogD: -4.70 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.24 | Np Likeness Score: 2.20 |
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):