ID: ALA5219998
Chembl Id: CHEMBL5219998
PubChem CID: 168298618
Max Phase: Preclinical
Molecular Formula: C10H7F6NO4S
Molecular Weight: 351.22
Associated Items:
Canonical SMILES: O=C(CS(=O)(=O)O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C10H7F6NO4S/c11-9(12,13)5-1-6(10(14,15)16)3-7(2-5)17-8(18)4-22(19,20)21/h1-3H,4H2,(H,17,18)(H,19,20,21)
Standard InChI Key: KUUUNCXOZVBGTQ-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: 351.22 | Molecular Weight (Monoisotopic): 351.0000 | AlogP: 2.55 | #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: -2.36 | CX Basic pKa: ┄ | CX LogP: 2.16 | CX LogD: -0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -1.22 |
| 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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