| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3914204
Max Phase: Preclinical
Molecular Formula: C17H19NO6
Molecular Weight: 333.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
Standard InChI: InChI=1S/C17H19NO6/c1-3-4-5-18-17(23)10-6-9-8-12(24-2)15(21)16(22)13(9)14(20)11(19)7-10/h6-8,21-22H,3-5H2,1-2H3,(H,18,23)(H,19,20)
Standard InChI Key: QYCRKBYKUXRNHR-UHFFFAOYSA-N
Associated Targets(non-human)
Toll-like receptor 1/2 222 Activities
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: 333.34 | Molecular Weight (Monoisotopic): 333.1212 | AlogP: 1.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.82 | CX Basic pKa: 2.92 | CX LogP: 2.26 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: 0.42 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):