| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2153702
Max Phase: Preclinical
Molecular Formula: C14H11N3O3
Molecular Weight: 269.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nn(-c2ccccc2)c2ccc([N+](=O)[O-])cc12
Standard InChI: InChI=1S/C14H11N3O3/c1-20-14-12-9-11(17(18)19)7-8-13(12)16(15-14)10-5-3-2-4-6-10/h2-9H,1H3
Standard InChI Key: QZMAYMKQWSDSET-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
J774 3120 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: 269.26 | Molecular Weight (Monoisotopic): 269.0800 | AlogP: 2.94 | #Rotatable Bonds: 3 |
| 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: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: -1.49 |
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):