| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1689631
Max Phase: Preclinical
Molecular Formula: C13H18O5S
Molecular Weight: 286.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@H](SCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C13H18O5S/c14-6-9-10(15)11(16)12(17)13(18-9)19-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12+,13-/m1/s1
Standard InChI Key: DFHLGNPEEWMYFO-NAWOPXAZSA-N
Associated Targets(non-human)
Mannosyl-oligosaccharide alpha-1,2-mannosidase isoform B 17 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: 286.35 | Molecular Weight (Monoisotopic): 286.0875 | AlogP: -0.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.48 | CX Basic pKa: | CX LogP: 0.04 | CX LogD: 0.04 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: 0.74 |
References
| 1. Poláková M, Šesták S, Lattová E, Petruš L, Mucha J, Tvaroška I, Kóňa J.. (2011) α-D-mannose derivatives as models designed for selective inhibition of Golgi α-mannosidase II., 46 (3): [PMID:21295890] [10.1016/j.ejmech.2011.01.012] |
Source
Source(1):