ID: ALA5219580
Chembl Id: CHEMBL5219580
PubChem CID: 168299054
Max Phase: Preclinical
Molecular Formula: C12H13BrN2O4S
Molecular Weight: 344.19
Associated Items:
Canonical SMILES: N.O=C(CS(=O)(=O)O)Nc1cc(Br)cc2ccccc12
Standard InChI: InChI=1S/C12H10BrNO4S.H3N/c13-9-5-8-3-1-2-4-10(8)11(6-9)14-12(15)7-19(16,17)18;/h1-6H,7H2,(H,14,15)(H,16,17,18);1H3
Standard InChI Key: VNUSTGGXCKNJJI-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: 344.19 | Molecular Weight (Monoisotopic): 342.9514 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.34 | CX Basic pKa: ┄ | CX LogP: 2.17 | CX LogD: -0.21 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.10 |
| 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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