ID: ALA5219822
Chembl Id: CHEMBL5219822
PubChem CID: 168298468
Max Phase: Preclinical
Molecular Formula: C11H17BrN4O5S
Molecular Weight: 380.22
Associated Items:
Canonical SMILES: N.O=C(Nc1ccc(N2CCOCC2)c(Br)c1)NS(=O)(=O)O
Standard InChI: InChI=1S/C11H14BrN3O5S.H3N/c12-9-7-8(13-11(16)14-21(17,18)19)1-2-10(9)15-3-5-20-6-4-15;/h1-2,7H,3-6H2,(H2,13,14,16)(H,17,18,19);1H3
Standard InChI Key: MFKPXVPPBGREQH-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: 380.22 | Molecular Weight (Monoisotopic): 378.9838 | AlogP: 1.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.97 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -2.42 | CX Basic pKa: ┄ | CX LogP: -0.55 | CX LogD: -1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -1.46 |
| 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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