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ID: ALA3125058
Max Phase: Preclinical
Molecular Formula: C15H13N3O3
Molecular Weight: 283.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
Standard InChI: InChI=1S/C15H13N3O3/c1-17-14-8-7-12(18(19)20)9-13(14)15(16-17)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
Standard InChI Key: BQCWOHQTZPBHFI-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma cruzi (99888 Activities)
Mus musculus (284745 Activities)
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Vero (26788 Activities)
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Leishmania infantum (5912 Activities)
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J774.2 (197 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: 283.29 | Molecular Weight (Monoisotopic): 283.0957 | AlogP: 3.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -1.56 |
References
| 1. Muro B, Reviriego F, Navarro P, Marín C, Ramírez-Macías I, Rosales MJ, Sánchez-Moreno M, Arán VJ.. (2014) New perspectives on the synthesis and antichagasic activity of 3-alkoxy-1-alkyl-5-nitroindazoles., 74 [PMID:24448422] [10.1016/j.ejmech.2013.12.025] |
| 2. Fernando da Silva Santos-Júnior P, Rocha Silva L, José Quintans-Júnior L, Ferreira da Silva-Júnior E.. (2022) Nitro compounds against trypanosomatidae parasites: Heroes or villains?, 75 [PMID:36030001] [10.1016/j.bmcl.2022.128930] |
Source
Source(1):