| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219450
Max Phase: Preclinical
Molecular Formula: C27H17ClN2O5S
Molecular Weight: 516.96
Associated Items:
Representations
Canonical SMILES: O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccc3occc(=O)c3c2)ccc1OCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C27H17ClN2O5S/c28-19-5-1-15(2-6-19)14-35-23-7-3-16(17-4-8-24-20(12-17)22(31)9-10-34-24)11-18(23)13-21-25(32)29-27(36)30-26(21)33/h1-13H,14H2,(H2,29,30,32,33,36)
Standard InChI Key: RIIRNQJJQUCJFW-UHFFFAOYSA-N
Associated Targets(non-human)
Phosphotyrosine-protein phosphatase PTPB 308 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: 516.96 | Molecular Weight (Monoisotopic): 516.0547 | AlogP: 4.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.44 | CX Basic pKa: | CX LogP: 5.19 | CX LogD: 4.91 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: -0.60 |
References
| 1. Cheng S, Wang Q, Chen X, Chen J, Wang B, Chen D, Shen D, Tian J, Ye F, Lu Y, Huang H, Lu Y, Zhang D.. (2022) Discovery of biphenyls bearing thiobarbiturate fragment by structure-based strategy as Mycobacterium tuberculosis protein tyrosine phosphatase B inhibitors., 73 [PMID:36150342] [10.1016/j.bmc.2022.117006] |
Source
Source(1):