ID: ALA5274222
Chembl Id: CHEMBL5274222
Max Phase: Preclinical
Molecular Formula: C84H152N6O6
Molecular Weight: 1342.18
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCCCCCCCCCCCC)[C@H](C(=O)NCCCCCCCCCCCCCCCC)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCCCCCCCC
Standard InChI: InChI=1S/C84H152N6O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65-85-79(91)75-69-89(70-76(75)80(92)86-66-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)83(95)73-61-63-74(64-62-73)84(96)90-71-77(81(93)87-67-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78(72-90)82(94)88-68-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-64,75-78H,5-60,65-72H2,1-4H3,(H,85,91)(H,86,92)(H,87,93)(H,88,94)/t75-,76-,77-,78-/m1/s1
Standard InChI Key: RVHMONRWTRSLMU-RIRPJZCXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1342.18 | Molecular Weight (Monoisotopic): 1341.1773 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 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(1):
