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ID: ALA3197880
Max Phase: Preclinical
Molecular Formula: C12H10FN5O3
Molecular Weight: 291.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ncc([N+](=O)[O-])c1C(=O)N/N=C/c1ccc(F)cc1
Standard InChI: InChI=1S/C12H10FN5O3/c1-17-11(10(7-15-17)18(20)21)12(19)16-14-6-8-2-4-9(13)5-3-8/h2-7H,1H3,(H,16,19)/b14-6+
Standard InChI Key: UJPRCESKPAQDJH-MKMNVTDBSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Muscleblind-like protein 1 34431 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: 291.24 | Molecular Weight (Monoisotopic): 291.0768 | AlogP: 1.23 | #Rotatable Bonds: 4 |
| 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: 8.66 | CX Basic pKa: 0.60 | CX LogP: 1.39 | CX LogD: 1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: -2.55 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):