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ID: ALA3198244
Max Phase: Preclinical
Molecular Formula: C13H12FN5O3
Molecular Weight: 305.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc([N+](=O)[O-])nn1CC(=O)N/N=C/c1ccccc1F
Standard InChI: InChI=1S/C13H12FN5O3/c1-9-6-12(19(21)22)17-18(9)8-13(20)16-15-7-10-4-2-3-5-11(10)14/h2-7H,8H2,1H3,(H,16,20)/b15-7+
Standard InChI Key: DSROOZAFKQTPTF-VIZOYTHASA-N
Associated Targets(Human)
Ataxin-2 54410 Activities
Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 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: 305.27 | Molecular Weight (Monoisotopic): 305.0924 | AlogP: 1.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 0.26 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -2.96 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):