| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3109922
Max Phase: Preclinical
Molecular Formula: C16H27N2O6P
Molecular Weight: 374.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCOP(=O)(O)Oc1ccc(NC(=O)OC(C)(C)C)cc1
Standard InChI: InChI=1S/C16H27N2O6P/c1-16(2,3)23-15(19)17-13-7-9-14(10-8-13)24-25(20,21)22-12-6-11-18(4)5/h7-10H,6,11-12H2,1-5H3,(H,17,19)(H,20,21)
Standard InChI Key: SVIIGFSSOGLWPP-UHFFFAOYSA-N
Associated Targets(non-human)
Toll-like receptor 9 360 Activities
TLR2/TLR6 253 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Toll-like receptor 4 808 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 374.37 | Molecular Weight (Monoisotopic): 374.1607 | AlogP: 3.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.33 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.40 | CX Basic pKa: 9.46 | CX LogP: 0.91 | CX LogD: 0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -0.47 |
References
| 1. Al-Riyami L, Pineda MA, Rzepecka J, Huggan JK, Khalaf AI, Suckling CJ, Scott FJ, Rodgers DT, Harnett MM, Harnett W.. (2013) Designing anti-inflammatory drugs from parasitic worms: a synthetic small molecule analogue of the Acanthocheilonema viteae product ES-62 prevents development of collagen-induced arthritis., 56 (24): [PMID:24228757] [10.1021/jm401251p] |
Source
Source(1):