| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3730389
Max Phase: Preclinical
Molecular Formula: C17H18N4OS
Molecular Weight: 326.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CC/N=C1/NC(=O)/C(=C/c2ccc3ncccc3c2)S1
Standard InChI: InChI=1S/C17H18N4OS/c1-21(2)9-8-19-17-20-16(22)15(23-17)11-12-5-6-14-13(10-12)4-3-7-18-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,22)/b15-11-
Standard InChI Key: BUABATYPAYQOMQ-PTNGSMBKSA-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: 326.43 | Molecular Weight (Monoisotopic): 326.1201 | AlogP: 2.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.81 | CX Basic pKa: 8.12 | CX LogP: 2.26 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -1.52 |
References
| 1. (2010) Chemical compounds, |
Source
Source(1):