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ID: ALA1882953
Max Phase: Preclinical
Molecular Formula: C14H11FN2O6
Molecular Weight: 322.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc(F)cc1
Standard InChI: InChI=1S/C14H11FN2O6/c15-10-3-1-9(2-4-10)7-16-12(18)8-22-14(19)11-5-6-13(23-11)17(20)21/h1-6H,7-8H2,(H,16,18)
Standard InChI Key: OADKNQYHZBAGPD-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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Sentrin-specific protease 8 1687 Activities
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Caspase-3 3632 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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TAR DNA-binding protein 43 40113 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Caspase-6 1213 Activities
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Associated Targets(non-human)
HSP40, subfamily A, putative 505 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Transcription factor SKN7 365 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: 322.25 | Molecular Weight (Monoisotopic): 322.0601 | AlogP: 1.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.27 | CX Basic pKa: | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: -2.03 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):