| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220232
Max Phase: Preclinical
Molecular Formula: C9H9Br2NO
Molecular Weight: 306.99
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cc(Br)c(C)c(Br)c1
Standard InChI: InChI=1S/C9H9Br2NO/c1-5-8(10)3-7(4-9(5)11)12-6(2)13/h3-4H,1-2H3,(H,12,13)
Standard InChI Key: YBBZJKXCSNMZFR-UHFFFAOYSA-N
Associated Targets(Human)
Low molecular weight phosphotyrosine protein phosphatase 1161 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 306.99 | Molecular Weight (Monoisotopic): 304.9051 | AlogP: 3.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.85 | Np Likeness Score: -1.16 |
References
| 1. He R, Wang J, Yu ZH, Moyers JS, Michael MD, Durham TB, Cramer JW, Qian Y, Lin A, Wu L, Noinaj N, Barrett DG, Zhang ZY.. (2022) Structure-Based Design of Active-Site-Directed, Highly Potent, Selective, and Orally Bioavailable Low-Molecular-Weight Protein Tyrosine Phosphatase Inhibitors., 65 (20.0): [PMID:36197449] [10.1021/acs.jmedchem.2c01143] |
Source
Source(1):