| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3800577
Max Phase: Preclinical
Molecular Formula: C6H11FO3
Molecular Weight: 150.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1OC[C@@H](F)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H11FO3/c1-3-5(8)6(9)4(7)2-10-3/h3-6,8-9H,2H2,1H3/t3-,4+,5+,6-/m0/s1
Standard InChI Key: MVCBZVJGWVDUKE-KCDKBNATSA-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: 150.15 | Molecular Weight (Monoisotopic): 150.0692 | AlogP: -0.53 | #Rotatable Bonds: 0 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.63 | CX Basic pKa: | CX LogP: -0.63 | CX LogD: -0.63 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.49 | Np Likeness Score: 1.38 |
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):