| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282436
Max Phase: Preclinical
Molecular Formula: C34H66N2O6S
Molecular Weight: 630.98
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC(C)(C)CO)OC(=O)CCCCCCCCCCC
Standard InChI: InChI=1S/C34H66N2O6S/c1-5-7-9-11-13-15-17-19-21-23-31(38)41-25-29(26-43-27-30(35)33(40)36-34(3,4)28-37)42-32(39)24-22-20-18-16-14-12-10-8-6-2/h29-30,37H,5-28,35H2,1-4H3,(H,36,40)/t29-,30-/m1/s1
Standard InChI Key: GUJXUPDXTYWOEG-LOYHVIPDSA-N
Associated Targets(Human)
Toll-like receptor 2 975 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: 630.98 | Molecular Weight (Monoisotopic): 630.4642 | AlogP: 7.23 | #Rotatable Bonds: 30 |
| Polar Surface Area: 127.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 8.06 | CX LogP: 7.99 | CX LogD: 7.24 |
| Aromatic Rings: 0 | Heavy Atoms: 43 | QED Weighted: 0.06 | Np Likeness Score: 0.25 |
References
| 1. Kaur A, Kaushik D, Piplani S, Mehta SK, Petrovsky N, Salunke DB.. (2021) TLR2 Agonistic Small Molecules: Detailed Structure-Activity Relationship, Applications, and Future Prospects., 64 (1.0): [PMID:33346636] [10.1021/acs.jmedchem.0c01627] |
Source
Source(1):