| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289736
Max Phase: Preclinical
Molecular Formula: C17H19N3O3S
Molecular Weight: 345.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
Standard InChI: InChI=1S/C17H19N3O3S/c1-21-14-7-5-13(6-8-14)19-17(24)20-18-11-12-4-9-15(22-2)16(10-12)23-3/h4-11H,1-3H3,(H2,19,20,24)/b18-11+
Standard InChI Key: GCGUMCKVRBXPNY-WOJGMQOQSA-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: 345.42 | Molecular Weight (Monoisotopic): 345.1147 | AlogP: 3.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.41 | CX Basic pKa: 2.07 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: -1.51 |
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):