| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392638
Max Phase: Preclinical
Molecular Formula: C20H18ClF3N4O3S
Molecular Weight: 486.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCc1nc(N2CCCC2)c2cc(Cl)ccc2n1)c1ccccc1OC(F)(F)F
Standard InChI: InChI=1S/C20H18ClF3N4O3S/c21-13-7-8-15-14(11-13)19(28-9-3-4-10-28)27-18(26-15)12-25-32(29,30)17-6-2-1-5-16(17)31-20(22,23)24/h1-2,5-8,11,25H,3-4,9-10,12H2
Standard InChI Key: UAGUPEROCBCTRF-UHFFFAOYSA-N
Associated Targets(Human)
Ataxin-2 54410 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: 486.90 | Molecular Weight (Monoisotopic): 486.0740 | AlogP: 4.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.42 | CX Basic pKa: 2.86 | CX LogP: 5.88 | CX LogD: 5.88 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -1.92 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):