| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280723
Max Phase: Preclinical
Molecular Formula: C44H70N2O6S
Molecular Weight: 755.12
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1ccc(Oc2ccccc2)cc1)OC(=O)CCCCCCCCCCC
Standard InChI: InChI=1S/C44H70N2O6S/c1-3-5-7-9-11-13-15-17-22-26-42(47)50-34-40(52-43(48)27-23-18-16-14-12-10-8-6-4-2)35-53-36-41(45)44(49)46-33-32-37-28-30-39(31-29-37)51-38-24-20-19-21-25-38/h19-21,24-25,28-31,40-41H,3-18,22-23,26-27,32-36,45H2,1-2H3,(H,46,49)/t40-,41-/m1/s1
Standard InChI Key: ATRLXBIPMFZJOH-GYOJGHLZSA-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: 755.12 | Molecular Weight (Monoisotopic): 754.4955 | AlogP: 10.49 | #Rotatable Bonds: 33 |
| Polar Surface Area: 116.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.06 | CX LogP: 11.49 | CX LogD: 10.75 |
| Aromatic Rings: 2 | Heavy Atoms: 53 | QED Weighted: 0.05 | Np Likeness Score: 0.08 |
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):