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ID: ALA3392537
Max Phase: Preclinical
Molecular Formula: C22H20N2O5S
Molecular Weight: 424.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccccc1NC(=O)COc1ccccc1C(=O)Nc1ccccc1
Standard InChI: InChI=1S/C22H20N2O5S/c1-30(27,28)20-14-8-6-12-18(20)24-21(25)15-29-19-13-7-5-11-17(19)22(26)23-16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,23,26)(H,24,25)
Standard InChI Key: CEXHLLZPUGFIBZ-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: 424.48 | Molecular Weight (Monoisotopic): 424.1093 | AlogP: 3.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.63 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):