| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3798866
Max Phase: Preclinical
Molecular Formula: C10H18O6
Molecular Weight: 234.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCO[C@H]1O[C@H](CO)[C@@H](OC)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H18O6/c1-3-4-15-10-8(13)7(12)9(14-2)6(5-11)16-10/h3,6-13H,1,4-5H2,2H3/t6-,7-,8+,9-,10+/m1/s1
Standard InChI Key: VOIKDSWIMJSKCR-SPFKKGSWSA-N
Associated Targets(non-human)
Lectin 32 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: 234.25 | Molecular Weight (Monoisotopic): 234.1103 | AlogP: -1.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.27 | CX Basic pKa: | CX LogP: -0.92 | CX LogD: -0.92 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.51 | Np Likeness Score: 2.39 |
References
| 1. Beshr G, Sommer R, Hauck D, Siebert DCB, Hofmann A, Imberty A, Titz A. (2016) Development of a competitive binding assay for the Burkholderia cenocepacia lectin BC2L-A and structure activity relationship of natural and synthetic inhibitors, 7 (3): [10.1039/C5MD00557D] |
Source
Source(1):