| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3924153
Max Phase: Preclinical
Molecular Formula: C10H11NO2
Molecular Weight: 177.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)/C=C/Nc1ccccc1O
Standard InChI: InChI=1S/C10H11NO2/c1-8(12)6-7-11-9-4-2-3-5-10(9)13/h2-7,11,13H,1H3/b7-6+
Standard InChI Key: DBKZCTMDAFJAPR-VOTSOKGWSA-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: 177.20 | Molecular Weight (Monoisotopic): 177.0790 | AlogP: 1.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.55 | Np Likeness Score: -0.13 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):