| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3966770
Max Phase: Preclinical
Molecular Formula: C12H10O4
Molecular Weight: 218.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)c(O)c2c(=O)c(O)cccc12
Standard InChI: InChI=1S/C12H10O4/c1-6-5-9(14)12(16)10-7(6)3-2-4-8(13)11(10)15/h2-5,14,16H,1H3,(H,13,15)
Standard InChI Key: PIGJANGBFHGDDZ-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: 218.21 | Molecular Weight (Monoisotopic): 218.0579 | AlogP: 1.63 | #Rotatable Bonds: 0 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.19 | CX Basic pKa: 2.91 | CX LogP: 2.75 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: 0.91 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):