| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3392547
Max Phase: Preclinical
Molecular Formula: C14H15NO4S
Molecular Weight: 293.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(NS(=O)(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C14H15NO4S/c1-18-11-8-9-14(19-2)13(10-11)15-20(16,17)12-6-4-3-5-7-12/h3-10,15H,1-2H3
Standard InChI Key: BQNVAABCZKMSDS-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 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: 293.34 | Molecular Weight (Monoisotopic): 293.0722 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.93 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):