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ID: ALA1588763
Max Phase: Preclinical
Molecular Formula: C13H10FN3O3
Molecular Weight: 275.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C13H10FN3O3/c14-11-7-6-10(8-12(11)17(19)20)16-13(18)15-9-4-2-1-3-5-9/h1-8H,(H2,15,16,18)
Standard InChI Key: TYXHXDUVLPEMCT-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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MCOLN3 protein 319 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Ion channel NompC 277 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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
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Properties
| Molecular Weight: 275.24 | Molecular Weight (Monoisotopic): 275.0706 | AlogP: 3.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.24 | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -2.07 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):