| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3728359
Max Phase: Preclinical
Molecular Formula: C19H13ClN4OS
Molecular Weight: 380.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(Cl)c(NC2=NC(=O)/C(=C/c3ccc4ncccc4c3)S2)c1
Standard InChI: InChI=1S/C19H13ClN4OS/c20-14-5-4-13(21)10-16(14)23-19-24-18(25)17(26-19)9-11-3-6-15-12(8-11)2-1-7-22-15/h1-10H,21H2,(H,23,24,25)/b17-9-
Standard InChI Key: NCUXQKKLXYTAQV-MFOYZWKCSA-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: 380.86 | Molecular Weight (Monoisotopic): 380.0499 | AlogP: 4.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.51 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.75 |
References
| 1. (2010) Chemical compounds, |
Source
Source(1):