| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207928
Max Phase: Preclinical
Molecular Formula: C51H96N2O10S
Molecular Weight: 929.40
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC
Standard InChI: InChI=1S/C51H96N2O10S/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45(54)60-38-42(62-46(55)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)40-64-41-44(53-49(58)63-51(6,7)8)47(56)52-43(48(57)59-9)39-61-50(3,4)5/h42-44H,10-41H2,1-9H3,(H,52,56)(H,53,58)/t42-,43-,44-/m0/s1
Standard InChI Key: IBLLQGMGDOCGRD-KJFLPAQCSA-N
Associated Targets(Human)
TLR2/TLR6 50 Activities
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 |
|---|
Properties
| Molecular Weight: 929.40 | Molecular Weight (Monoisotopic): 928.6786 | AlogP: 12.50 | #Rotatable Bonds: 41 |
| Polar Surface Area: 155.56 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.75 | CX Basic pKa: | CX LogP: 13.87 | CX LogD: 13.87 |
| Aromatic Rings: 0 | Heavy Atoms: 64 | QED Weighted: 0.03 | Np Likeness Score: 0.11 |
References
| 1. Kaur A, Piplani S, Kaushik D, Fung J, Sakala IG, Honda-Okubo Y, Mehta SK, Petrovsky N, Salunke DB.. (2022) Stereoisomeric Pam2CS based TLR2 agonists: synthesis, structural modelling and activity as vaccine adjuvants., 13 (5.0): [PMID:35694694] [10.1039/d1md00372k] |
Source
Source(1):