| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289164
Max Phase: Preclinical
Molecular Formula: C20H20N4S
Molecular Weight: 348.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1
Standard InChI: InChI=1S/C20H20N4S/c1-24(2)17-12-10-15(11-13-17)14-21-23-20(25)22-19-9-5-7-16-6-3-4-8-18(16)19/h3-14H,1-2H3,(H2,22,23,25)/b21-14+
Standard InChI Key: OPQWHMIFPOOJNN-KGENOOAVSA-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: 348.48 | Molecular Weight (Monoisotopic): 348.1409 | AlogP: 4.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.66 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 4.58 | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: -1.88 |
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):