| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3856075
Max Phase: Preclinical
Molecular Formula: C24H28N4O5S
Molecular Weight: 484.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc(C(=O)N3CCc4c(cnc(C)c4CNS(=O)(=O)N(C)C)C3)o2)cc1
Standard InChI: InChI=1S/C24H28N4O5S/c1-16-21(14-26-34(30,31)27(2)3)20-11-12-28(15-18(20)13-25-16)24(29)23-10-9-22(33-23)17-5-7-19(32-4)8-6-17/h5-10,13,26H,11-12,14-15H2,1-4H3
Standard InChI Key: KYTPDWBEMISAFA-UHFFFAOYSA-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: 484.58 | Molecular Weight (Monoisotopic): 484.1780 | AlogP: 2.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.87 | CX Basic pKa: 5.20 | CX LogP: 0.85 | CX LogD: 0.85 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):