| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4291145
Max Phase: Preclinical
Molecular Formula: C19H17N3O2S
Molecular Weight: 351.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/NC(=S)Nc2cccc3ccccc23)ccc1O
Standard InChI: InChI=1S/C19H17N3O2S/c1-24-18-11-13(9-10-17(18)23)12-20-22-19(25)21-16-8-4-6-14-5-2-3-7-15(14)16/h2-12,23H,1H3,(H2,21,22,25)/b20-12+
Standard InChI Key: WEBPANOIYHVSFO-UDWIEESQSA-N
Associated Targets(non-human)
Probable low molecular weight protein-tyrosine-phosphatase 435 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 351.43 | Molecular Weight (Monoisotopic): 351.1041 | AlogP: 3.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.59 | CX Basic pKa: 2.36 | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.38 | Np Likeness Score: -1.21 |
References
| 1. Sens L, de Souza ACA, Pacheco LA, Menegatti ACO, Mori M, Mascarello A, Nunes RJ, Terenzi H.. (2018) Synthetic thiosemicarbazones as a new class of Mycobacterium tuberculosis protein tyrosine phosphatase A inhibitors., 26 (21): [PMID:30389409] [10.1016/j.bmc.2018.10.030] |
Source
Source(1):