ID: ALA5219635
Chembl Id: CHEMBL5219635
PubChem CID: 168299821
Max Phase: Preclinical
Molecular Formula: C8H7BrN2O6S
Molecular Weight: 339.12
Associated Items:
Canonical SMILES: O=C(CS(=O)(=O)O)Nc1cc(Br)cc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C8H7BrN2O6S/c9-5-1-6(3-7(2-5)11(13)14)10-8(12)4-18(15,16)17/h1-3H,4H2,(H,10,12)(H,15,16,17)
Standard InChI Key: ODCYCDCSCZZIFI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 339.12 | Molecular Weight (Monoisotopic): 337.9208 | AlogP: 1.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 126.61 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -2.06 | CX Basic pKa: ┄ | CX LogP: 1.12 | CX LogD: -1.26 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.48 | Np Likeness Score: -1.66 |
| 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] |
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