| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trehalose disteate
ID: ALA5286801
Chembl Id: CHEMBL5286801
Max Phase: Preclinical
Molecular Formula: C48H90O13
Molecular Weight: 875.23
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C48H90O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(49)57-35-37-41(51)43(53)45(55)47(59-37)61-48-46(56)44(54)42(52)38(60-48)36-58-40(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-48,51-56H,3-36H2,1-2H3/t37-,38+,41-,42+,43+,44-,45-,46+,47-,48+
Standard InChI Key: ACBVNOKCTKZEHY-IWYYXQGZSA-N
Alternative Forms
Associated Targets(Human)
CLEC4E Tchem C-type lectin domain family 4 member E (83 Activities)
Associated Targets(non-human)
Clec4e C-type lectin domain family 4 member E (100 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: | 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 |
|---|
Calculated Properties
| Molecular Weight: 875.23 | Molecular Weight (Monoisotopic): 874.6381 | AlogP: 8.23 | #Rotatable Bonds: 38 |
| Polar Surface Area: 201.67 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 6 |
| #RO5 Violations: 4 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 11.91 | CX Basic pKa: ┄ | CX LogP: 10.92 | CX LogD: 10.92 |
| Aromatic Rings: ┄ | Heavy Atoms: 61 | QED Weighted: 0.03 | Np Likeness Score: 0.65 |
References
| 1. Matsumaru T, Sueyoshi K, Okubo K, Fujii S, Sakuratani K, Saito R, Ueki K, Yamasaki S, Fujimoto Y.. (2022) Trehalose diesters containing a polar functional group-modified lipid moiety: Synthesis and evaluation of Mincle-mediated signaling activity., 75 [PMID:36327694] [10.1016/j.bmc.2022.117045] |
Source
Source(1):