| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3964988
Max Phase: Preclinical
Molecular Formula: C23H18O12
Molecular Weight: 486.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1cc2c(c(OC(C)=O)c1OC(C)=O)C(=O)C1(OC(C)=O)C=CC2C2C(=O)OC(=O)C21
Standard InChI: InChI=1S/C23H18O12/c1-8(24)31-14-7-13-12-5-6-23(35-11(4)27,17-15(12)21(29)34-22(17)30)20(28)16(13)19(33-10(3)26)18(14)32-9(2)25/h5-7,12,15,17H,1-4H3
Standard InChI Key: QVDRSMPYTHOOSB-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: 486.39 | Molecular Weight (Monoisotopic): 486.0798 | AlogP: 0.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 165.64 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.02 | CX LogD: -0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: 1.22 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
Source
Source(1):