| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3729376
Max Phase: Preclinical
Molecular Formula: C20H14N4O2S3
Molecular Weight: 438.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4nc5ccccc5[nH]4)c23)c1
Standard InChI: InChI=1S/C20H14N4O2S3/c1-29(25,26)13-6-4-5-12(9-13)14-10-27-18-17(14)19(22-11-21-18)28-20-23-15-7-2-3-8-16(15)24-20/h2-11H,1H3,(H,23,24)
Standard InChI Key: JVTHXNWTFWFSHA-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: 438.56 | Molecular Weight (Monoisotopic): 438.0279 | AlogP: 4.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.86 | CX Basic pKa: 3.75 | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -2.15 |
References
| 1. (2012) Compounds, pharmaceutical compositions, and methods of treating or preventing neurodegenerative diseases or disorders, |
Source
Source(1):