ID: ALA5220615
Chembl Id: CHEMBL5220615
PubChem CID: 168298047
Max Phase: Preclinical
Molecular Formula: C7H11N3O4S
Molecular Weight: 216.22
Associated Items:
Canonical SMILES: N.O=C(Nc1ccccc1)NS(=O)(=O)O
Standard InChI: InChI=1S/C7H8N2O4S.H3N/c10-7(9-14(11,12)13)8-6-4-2-1-3-5-6;/h1-5H,(H2,8,9,10)(H,11,12,13);1H3
Standard InChI Key: OVKLIZLBCKOAEA-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: 216.22 | Molecular Weight (Monoisotopic): 216.0205 | AlogP: 0.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.35 | CX Basic pKa: ┄ | CX LogP: 0.48 | CX LogD: -2.13 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.63 | Np Likeness Score: -0.93 |
| 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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