ID: ALA5218783
Chembl Id: CHEMBL5218783
PubChem CID: 168299156
Max Phase: Preclinical
Molecular Formula: C4H8N4O4S2
Molecular Weight: 223.24
Associated Items:
Canonical SMILES: N.O=C(Nc1nccs1)NS(=O)(=O)O
Standard InChI: InChI=1S/C4H5N3O4S2.H3N/c8-3(7-13(9,10)11)6-4-5-1-2-12-4;/h1-2H,(H,9,10,11)(H2,5,6,7,8);1H3
Standard InChI Key: SDQGZJCVIUUPRF-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: 223.24 | Molecular Weight (Monoisotopic): 222.9721 | AlogP: 0.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 108.39 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -2.26 | CX Basic pKa: ┄ | CX LogP: -2.21 | CX LogD: -2.82 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.61 | Np Likeness Score: -1.79 |
| 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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