| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA185708
Max Phase: Preclinical
Molecular Formula: C18H12O6
Molecular Weight: 324.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cc2ccoc2cc1OC(=O)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C18H12O6/c1-10(19)13-6-11-4-5-21-15(11)8-16(13)24-18(20)12-2-3-14-17(7-12)23-9-22-14/h2-8H,9H2,1H3
Standard InChI Key: OEBZVPSNVCMAJJ-UHFFFAOYSA-N
Associated Targets(non-human)
Protein-tyrosine phosphatase 1B 163 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: 324.29 | Molecular Weight (Monoisotopic): 324.0634 | AlogP: 3.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: 0.15 |
References
| 1. Dixit M, Tripathi BK, Srivastava AK, Goel A.. (2005) Synthesis of functionalized acetophenones as protein tyrosine phosphatase 1B inhibitors., 15 (14): [PMID:15951172] [10.1016/j.bmcl.2005.05.024] |
Source
Source(1):