| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3912810
Max Phase: Preclinical
Molecular Formula: C13H10O7
Molecular Weight: 278.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc(C(=O)O)cc(O)c(=O)c2c(O)c1O
Standard InChI: InChI=1S/C13H10O7/c1-20-8-4-5-2-6(13(18)19)3-7(14)10(15)9(5)12(17)11(8)16/h2-4,16-17H,1H3,(H,14,15)(H,18,19)
Standard InChI Key: LFADBTRIIWWJTM-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: 278.22 | Molecular Weight (Monoisotopic): 278.0427 | AlogP: 1.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 124.29 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.46 | CX Basic pKa: 3.24 | CX LogP: 0.79 | CX LogD: -2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: 1.18 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):