| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3730118
Max Phase: Preclinical
Molecular Formula: C21H19N3O3S2
Molecular Weight: 425.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1cccc(-c2csc3ncnc(NCCc4ccc(O)cc4)c23)c1
Standard InChI: InChI=1S/C21H19N3O3S2/c1-29(26,27)17-4-2-3-15(11-17)18-12-28-21-19(18)20(23-13-24-21)22-10-9-14-5-7-16(25)8-6-14/h2-8,11-13,25H,9-10H2,1H3,(H,22,23,24)
Standard InChI Key: PBBQNMMJZZDBAK-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylinositol-5-phosphate 4-kinase type-2 gamma 641 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: 425.54 | Molecular Weight (Monoisotopic): 425.0868 | AlogP: 4.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.25 | CX Basic pKa: 3.94 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.48 |
References
| 1. (2012) Compounds, pharmaceutical compositions, and methods of treating or preventing neurodegenerative diseases or disorders, |
Source
Source(1):