| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4086163
Max Phase: Preclinical
Molecular Formula: C20H32O9S
Molecular Weight: 448.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc(O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C20H32O9S/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)28-20-19(23)18(22)17(21)16(29-20)13-27-30(24,25)26/h9-12,16-23H,2-8,13H2,1H3,(H,24,25,26)/t16-,17-,18+,19-,20+/m1/s1
Standard InChI Key: YVWGSDRSYRDYCF-OBKDMQGPSA-N
Associated Targets(non-human)
Trehalose-phosphatase (56 Activities)
gmhB D-glycero-beta-D-manno-heptose-1,7-bisphosphate 7-phosphatase (2 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 448.53 | Molecular Weight (Monoisotopic): 448.1767 | AlogP: 1.60 | #Rotatable Bonds: 12 |
| 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: -1.96 | CX Basic pKa: | CX LogP: 1.26 | CX LogD: 0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: 1.38 |
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):