| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3940598
Max Phase: Preclinical
Molecular Formula: C20H17NO6
Molecular Weight: 367.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc(C(=O)Nc3ccccc3C)cc(O)c(=O)c2c(O)c1O
Standard InChI: InChI=1S/C20H17NO6/c1-10-5-3-4-6-13(10)21-20(26)12-7-11-9-15(27-2)18(24)19(25)16(11)17(23)14(22)8-12/h3-9,24-25H,1-2H3,(H,21,26)(H,22,23)
Standard InChI Key: QBMMZLJXOSSTMQ-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: 367.36 | Molecular Weight (Monoisotopic): 367.1056 | AlogP: 2.89 | #Rotatable Bonds: 3 |
| 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: 3.47 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -0.07 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):