| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4542169
Max Phase: Preclinical
Molecular Formula: C20H19NOS
Molecular Weight: 321.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccccc2)C(N2CCSCC2)c2ccccc21
Standard InChI: InChI=1S/C20H19NOS/c22-20-17-9-5-4-8-16(17)19(21-10-12-23-13-11-21)18(20)14-15-6-2-1-3-7-15/h1-9,14,19H,10-13H2/b18-14+
Standard InChI Key: KEUUFEVVWNITJQ-NBVRZTHBSA-N
Associated Targets(non-human)
Dual specificity protein phosphatase 45 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 321.45 | Molecular Weight (Monoisotopic): 321.1187 | AlogP: 4.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.63 | CX LogP: 3.89 | CX LogD: 3.82 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.41 |
References
| 1. (2015) Small molecule inhibitors of Dusp6 and uses therefor, |
Source
Source(1):