| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1689634
Max Phase: Preclinical
Molecular Formula: C14H20O6S
Molecular Weight: 316.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [O-][S+](CCc1ccccc1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C14H20O6S/c15-8-10-11(16)12(17)13(18)14(20-10)21(19)7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13+,14-,21?/m1/s1
Standard InChI Key: MXSSIIJFICBNQB-QUXRGVBESA-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: 316.38 | Molecular Weight (Monoisotopic): 316.0981 | AlogP: -1.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: | CX LogP: -1.43 | CX LogD: -1.43 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 0.93 |
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):