| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3729321
Max Phase: Preclinical
Molecular Formula: C17H14N4O3S3
Molecular Weight: 418.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nnc(Sc2ncnc3scc(-c4cccc(S(C)(=O)=O)c4)c23)o1
Standard InChI: InChI=1S/C17H14N4O3S3/c1-3-13-20-21-17(24-13)26-16-14-12(8-25-15(14)18-9-19-16)10-5-4-6-11(7-10)27(2,22)23/h4-9H,3H2,1-2H3
Standard InChI Key: IVPVYAPQXLJNCM-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: 418.53 | Molecular Weight (Monoisotopic): 418.0228 | AlogP: 3.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.84 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.04 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -2.48 |
References
| 1. (2012) Compounds, pharmaceutical compositions, and methods of treating or preventing neurodegenerative diseases or disorders, |
Source
Source(1):