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ID: ALA1482684
Max Phase: Preclinical
Molecular Formula: C11H7FN2O3
Molecular Weight: 234.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccnc1Oc1ccc(F)cc1
Standard InChI: InChI=1S/C11H7FN2O3/c12-8-3-5-9(6-4-8)17-11-10(14(15)16)2-1-7-13-11/h1-7H
Standard InChI Key: CCUGBHTWDHSEOA-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 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
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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: 234.19 | Molecular Weight (Monoisotopic): 234.0441 | AlogP: 2.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: -1.95 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):