| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2140088
Max Phase: Preclinical
Molecular Formula: C26H23FN4O2S
Molecular Weight: 474.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1
Standard InChI: InChI=1S/C26H23FN4O2S/c1-18(32)28-21-13-11-20(12-14-21)24(33)17-34-26-30-29-25(22-9-5-6-10-23(22)27)31(26)16-15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,28,32)
Standard InChI Key: HYKQBBKXFHIXBA-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Associated Targets(non-human)
Putative uncharacterized protein 6616 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: 474.56 | Molecular Weight (Monoisotopic): 474.1526 | AlogP: 5.26 | #Rotatable Bonds: 9 |
| Polar Surface Area: 76.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 1.01 | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: -2.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):