| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220050
Max Phase: Preclinical
Molecular Formula: C14H12Br2N2O4S
Molecular Weight: 464.14
Associated Items:
Representations
Canonical SMILES: Cc1c(Br)cc(NC(=O)[C@@H](c2cccnc2)S(=O)(=O)O)cc1Br
Standard InChI: InChI=1S/C14H12Br2N2O4S/c1-8-11(15)5-10(6-12(8)16)18-14(19)13(23(20,21)22)9-3-2-4-17-7-9/h2-7,13H,1H3,(H,18,19)(H,20,21,22)/t13-/m1/s1
Standard InChI Key: IFFVHWKDXFLOMZ-CYBMUJFWSA-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: 464.14 | Molecular Weight (Monoisotopic): 461.8885 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.36 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.90 | CX Basic pKa: 4.78 | CX LogP: 1.02 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.99 |
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):