| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3731253
Max Phase: Preclinical
Molecular Formula: C19H13F3N2O2S
Molecular Weight: 390.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C\c1ccc2c(c1)CCO2
Standard InChI: InChI=1S/C19H13F3N2O2S/c20-19(21,22)13-3-1-2-4-14(13)23-18-24-17(25)16(27-18)10-11-5-6-15-12(9-11)7-8-26-15/h1-6,9-10H,7-8H2,(H,23,24,25)/b16-10-
Standard InChI Key: BLTWRBXFEIHSMD-YBEGLDIGSA-N
Associated Targets(Human)
Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 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: 390.39 | Molecular Weight (Monoisotopic): 390.0650 | AlogP: 4.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.85 | CX Basic pKa: 1.51 | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -1.44 |
References
| 1. (2010) Chemical compounds, |
Source
Source(1):