| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3392646
Max Phase: Preclinical
Molecular Formula: C23H21F2N3O3S2
Molecular Weight: 489.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)/C=C/c1cc(F)cc(F)c1)C2
Standard InChI: InChI=1S/C23H21F2N3O3S2/c1-15-21(13-27-33(30,31)23-3-2-8-32-23)20-6-7-28(14-17(20)12-26-15)22(29)5-4-16-9-18(24)11-19(25)10-16/h2-5,8-12,27H,6-7,13-14H2,1H3/b5-4+
Standard InChI Key: HFYIZLNHCUIIDB-SNAWJCMRSA-N
Associated Targets(Human)
Ataxin-2 54410 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 489.57 | Molecular Weight (Monoisotopic): 489.0992 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.78 | CX Basic pKa: 5.20 | CX LogP: 3.24 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.77 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):