| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA187994
Max Phase: Preclinical
Molecular Formula: C18H11F3O4
Molecular Weight: 348.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C(\O)c1ccc2occc2c1O)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C18H11F3O4/c19-18(20,21)11-3-1-10(2-4-11)14(22)9-15(23)12-5-6-16-13(17(12)24)7-8-25-16/h1-9,23-24H/b15-9-
Standard InChI Key: OZOXDVXATMVYCL-DHDCSXOGSA-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: 348.28 | Molecular Weight (Monoisotopic): 348.0609 | AlogP: 4.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.67 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.04 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: 0.01 |
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):