| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219658
Max Phase: Preclinical
Molecular Formula: C9H11Br2NO3S
Molecular Weight: 373.07
Associated Items:
Representations
Canonical SMILES: Cc1c(Br)cc(NCCS(=O)(=O)O)cc1Br
Standard InChI: InChI=1S/C9H11Br2NO3S/c1-6-8(10)4-7(5-9(6)11)12-2-3-16(13,14)15/h4-5,12H,2-3H2,1H3,(H,13,14,15)
Standard InChI Key: HHKYRVWYCDUQRM-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: 373.07 | Molecular Weight (Monoisotopic): 370.8826 | AlogP: 2.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.99 | CX Basic pKa: 4.40 | CX LogP: 1.98 | CX LogD: 0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -0.41 |
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):