| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2431699
Max Phase: Preclinical
Molecular Formula: C16H17F2O3P
Molecular Weight: 326.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(-c2cccc(C(F)(F)P(=O)(O)O)c2)c1
Standard InChI: InChI=1S/C16H17F2O3P/c1-11(2)12-5-3-6-13(9-12)14-7-4-8-15(10-14)16(17,18)22(19,20)21/h3-11H,1-2H3,(H2,19,20,21)
Standard InChI Key: HYYLWNGBWQPCTK-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein phosphatase non-receptor type 5 536 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: 326.28 | Molecular Weight (Monoisotopic): 326.0883 | AlogP: 4.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.49 | CX Basic pKa: | CX LogP: 4.19 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -0.44 |
References
| 1. Baguley TD, Xu HC, Chatterjee M, Nairn AC, Lombroso PJ, Ellman JA.. (2013) Substrate-based fragment identification for the development of selective, nonpeptidic inhibitors of striatal-enriched protein tyrosine phosphatase., 56 (19): [PMID:24083656] [10.1021/jm401037h] |
Source
Source(1):