| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2153683
Max Phase: Preclinical
Molecular Formula: C16H15N3O3
Molecular Weight: 297.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2ccc([N+](=O)[O-])cc2c(=O)n1CCc1ccccc1
Standard InChI: InChI=1S/C16H15N3O3/c1-17-15-8-7-13(19(21)22)11-14(15)16(20)18(17)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
Standard InChI Key: XZVAYWULQNPROA-UHFFFAOYSA-N
Associated Targets(non-human)
J774 3120 Activities
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 297.31 | Molecular Weight (Monoisotopic): 297.1113 | AlogP: 2.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.07 | 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: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -1.18 |
References
| 1. Vega MC, Rolón M, Montero-Torres A, Fonseca-Berzal C, Escario JA, Gómez-Barrio A, Gálvez J, Marrero-Ponce Y, Arán VJ.. (2012) Synthesis, biological evaluation and chemometric analysis of indazole derivatives. 1,2-Disubstituted 5-nitroindazolinones, new prototypes of antichagasic drug., 58 [PMID:23124218] [10.1016/j.ejmech.2012.10.009] |
Source
Source(1):