| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3964783
Max Phase: Preclinical
Molecular Formula: C11H8O4
Molecular Weight: 204.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c(O)cccc2ccc(O)c(O)c12
Standard InChI: InChI=1S/C11H8O4/c12-7-3-1-2-6-4-5-8(13)11(15)9(6)10(7)14/h1-5,13,15H,(H,12,14)
Standard InChI Key: OLSYHLURTGEIBH-UHFFFAOYSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 2C 2297 Activities
Associated Targets(non-human)
Toll-like receptor 1/2 222 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 204.18 | Molecular Weight (Monoisotopic): 204.0423 | AlogP: 1.32 | #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: 7.84 | CX Basic pKa: 2.91 | CX LogP: 2.24 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.57 | Np Likeness Score: 0.83 |
References
| 1. (2014) Antagonists of the toll-like receptor 1/2 complex, |
| 2. Kim B, Jo S, Park SB, Chae CH, Lee K, Koh B, Shin I.. (2020) Development and structure-activity relationship study of SHP2 inhibitor containing 3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene., 30 (1): [PMID:31784318] [10.1016/j.bmcl.2019.126756] |
Source
Source(2):