| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4061067
Max Phase: Preclinical
Molecular Formula: C12H16O9S
Molecular Weight: 336.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H16O9S/c13-9-8(6-19-22(16,17)18)21-12(11(15)10(9)14)20-7-4-2-1-3-5-7/h1-5,8-15H,6H2,(H,16,17,18)/t8-,9-,10+,11-,12-/m1/s1
Standard InChI Key: OJGNUJIVIQXMCX-RMPHRYRLSA-N
Associated Targets(non-human)
Trehalose-phosphatase (56 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: 336.32 | Molecular Weight (Monoisotopic): 336.0515 | AlogP: -1.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 142.75 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.97 | CX Basic pKa: | CX LogP: -2.38 | CX LogD: -2.92 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: 1.63 |
References
| 1. Liu C, Dunaway-Mariano D, Mariano PS.. (2017) Rational design of reversible inhibitors for trehalose 6-phosphate phosphatases., 128 [PMID:28192710] [10.1016/j.ejmech.2017.02.001] |
Source
Source(1):