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ID: ALA3392349
Max Phase: Preclinical
Molecular Formula: C20H18ClN3O4S
Molecular Weight: 431.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
Standard InChI: InChI=1S/C20H18ClN3O4S/c1-2-28-16-10-8-15(9-11-16)23-19(25)18-17(21)12-22-20(24-18)29(26,27)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,23,25)
Standard InChI Key: BYTBHAUWFZFBBH-UHFFFAOYSA-N
Associated Targets(Human)
Flap endonuclease 1 12055 Activities
HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 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: 431.90 | Molecular Weight (Monoisotopic): 431.0707 | AlogP: 3.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.88 | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.96 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):