| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4074018
Max Phase: Preclinical
Molecular Formula: C13H18O10S
Molecular Weight: 366.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(O)OC[C@H]1O[C@@H](Oc2cccc(CO)c2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C13H18O10S/c14-5-7-2-1-3-8(4-7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H,18,19,20)/t9-,10-,11+,12-,13-/m1/s1
Standard InChI Key: MDWMTXXUVHWWRN-UJPOAAIJSA-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: 366.34 | Molecular Weight (Monoisotopic): 366.0621 | AlogP: -1.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 162.98 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.00 | CX Basic pKa: | CX LogP: -3.17 | CX LogD: -3.69 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.36 | Np Likeness Score: 1.62 |
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):