| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219403
Max Phase: Preclinical
Molecular Formula: C14H15N3O5S2
Molecular Weight: 369.42
Associated Items:
Representations
Canonical SMILES: O=C(CS(=O)(=O)O)Nc1nc2ccc(C(=O)N3CCCC3)cc2s1
Standard InChI: InChI=1S/C14H15N3O5S2/c18-12(8-24(20,21)22)16-14-15-10-4-3-9(7-11(10)23-14)13(19)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2,(H,15,16,18)(H,20,21,22)
Standard InChI Key: NIDNCVNVQMSQBJ-UHFFFAOYSA-N
Associated Targets(Human)
Low molecular weight phosphotyrosine protein phosphatase 1161 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 369.42 | Molecular Weight (Monoisotopic): 369.0453 | AlogP: 1.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.67 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.99 | CX Basic pKa: | CX LogP: -0.67 | CX LogD: -1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -2.25 |
References
| 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] |
Source
Source(1):