| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3392633
Max Phase: Preclinical
Molecular Formula: C25H24N4O4S
Molecular Weight: 476.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n2nc(C(=O)NCC3Cc4cccc(-c5ccc(S(C)(=O)=O)cc5)c4O3)cc2n1
Standard InChI: InChI=1S/C25H24N4O4S/c1-15-11-16(2)29-23(27-15)13-22(28-29)25(30)26-14-19-12-18-5-4-6-21(24(18)33-19)17-7-9-20(10-8-17)34(3,31)32/h4-11,13,19H,12,14H2,1-3H3,(H,26,30)
Standard InChI Key: ZXNQRAAAKQIMBS-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: 476.56 | Molecular Weight (Monoisotopic): 476.1518 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):