ID: ALA5221084
Chembl Id: CHEMBL5221084
PubChem CID: 168298999
Max Phase: Preclinical
Molecular Formula: C10H12N4O4S
Molecular Weight: 267.27
Associated Items:
Canonical SMILES: N.O=C(CS(=O)(=O)O)Nc1cnc2ncccc2c1
Standard InChI: InChI=1S/C10H9N3O4S.H3N/c14-9(6-18(15,16)17)13-8-4-7-2-1-3-11-10(7)12-5-8;/h1-5H,6H2,(H,13,14)(H,15,16,17);1H3
Standard InChI Key: ABGALJBJIBRHQB-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: 267.27 | Molecular Weight (Monoisotopic): 267.0314 | AlogP: 0.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.25 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.40 | CX Basic pKa: 0.78 | CX LogP: -2.31 | CX LogD: -2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -1.43 |
| 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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