| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2431702
Max Phase: Preclinical
Molecular Formula: C16H17F2O4P
Molecular Weight: 342.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(-c2cccc(C(F)(F)P(=O)(O)O)c2)c1O
Standard InChI: InChI=1S/C16H17F2O4P/c1-10(2)13-7-4-8-14(15(13)19)11-5-3-6-12(9-11)16(17,18)23(20,21)22/h3-10,19H,1-2H3,(H2,20,21,22)
Standard InChI Key: AOKMLDKBEMXSPN-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: 342.28 | Molecular Weight (Monoisotopic): 342.0833 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.49 | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.07 |
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):