| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392642
Max Phase: Preclinical
Molecular Formula: C20H21FN4O2S
Molecular Weight: 400.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc2c(N3CCCC3)nc(CNS(=O)(=O)c3ccccc3F)nc12
Standard InChI: InChI=1S/C20H21FN4O2S/c1-14-7-6-8-15-19(14)23-18(24-20(15)25-11-4-5-12-25)13-22-28(26,27)17-10-3-2-9-16(17)21/h2-3,6-10,22H,4-5,11-13H2,1H3
Standard InChI Key: LWRXCJLBVLIGPS-UHFFFAOYSA-N
Associated Targets(Human)
Ataxin-2 54410 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 400.48 | Molecular Weight (Monoisotopic): 400.1369 | AlogP: 3.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 3.82 | CX LogP: 4.38 | CX LogD: 4.36 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -2.05 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):