| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1729312
Max Phase: Preclinical
Molecular Formula: C20H14N2O3S
Molecular Weight: 362.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cccn1S(=O)(=O)c1ccccc1)C(=O)c1ccccc1
Standard InChI: InChI=1S/C20H14N2O3S/c21-15-17(20(23)16-8-3-1-4-9-16)14-18-10-7-13-22(18)26(24,25)19-11-5-2-6-12-19/h1-14H/b17-14+
Standard InChI Key: YJZZHBWLOBYMSO-SAPNQHFASA-N
Associated Targets(Human)
Protein phosphatase methylesterase 1 52 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: 362.41 | Molecular Weight (Monoisotopic): 362.0725 | AlogP: 3.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.93 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):