| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280631
Max Phase: Preclinical
Molecular Formula: C43H84N4O9S2
Molecular Weight: 865.30
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCOCCOCCOCCCNC(=O)C(N)CS)OC(=O)CCCCCCCCCCC
Standard InChI: InChI=1S/C43H84N4O9S2/c1-3-5-7-9-11-13-15-17-19-23-40(48)55-33-37(56-41(49)24-20-18-16-14-12-10-8-6-4-2)35-58-36-39(45)43(51)47-26-22-28-53-30-32-54-31-29-52-27-21-25-46-42(50)38(44)34-57/h37-39,57H,3-36,44-45H2,1-2H3,(H,46,50)(H,47,51)/t37-,38?,39-/m1/s1
Standard InChI Key: ZZIXKMBQEDBLLG-YQXZVGMQSA-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: 865.30 | Molecular Weight (Monoisotopic): 864.5680 | AlogP: 6.66 | #Rotatable Bonds: 44 |
| Polar Surface Area: 190.53 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 9.97 | CX Basic pKa: 8.36 | CX LogP: 6.55 | CX LogD: 5.18 |
| Aromatic Rings: 0 | Heavy Atoms: 58 | QED Weighted: 0.02 | Np Likeness Score: 0.13 |
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):