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ID: ALA1475961
Max Phase: Preclinical
Molecular Formula: C13H9FN2O5S
Molecular Weight: 324.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)cc1
Standard InChI: InChI=1S/C13H9FN2O5S/c14-8-1-3-9(4-2-8)15-11(17)7-21-13(18)10-5-6-12(22-10)16(19)20/h1-6H,7H2,(H,15,17)
Standard InChI Key: SRDYJLLFOUJHOY-UHFFFAOYSA-N
Associated Targets(Human)
SENP8 Tchem Sentrin-specific protease 8 (1687 Activities)
SENP7 Tchem Sentrin-specific protease 7 (1073 Activities)
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SENP6 Tchem Sentrin-specific protease 6 (1074 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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CASP3 Tchem Caspase-3 (3632 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)
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CASP8 Tchem Caspase-8 (1006 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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CASP9 Tchem Caspase-9 (154 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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MSRA Mitochondrial peptide methionine sulfoxide reductase (338 Activities)
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vpr Aberrant vpr protein (14595 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
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Properties
| Molecular Weight: 324.29 | Molecular Weight (Monoisotopic): 324.0216 | AlogP: 2.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -2.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):