| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5285910
Max Phase: Preclinical
Molecular Formula: C10H12N4O3
Molecular Weight: 236.23
Associated Items:
Representations
Canonical SMILES: COc1nn(CCN)c2ccc([N+](=O)[O-])cc12
Standard InChI: InChI=1S/C10H12N4O3/c1-17-10-8-6-7(14(15)16)2-3-9(8)13(12-10)5-4-11/h2-3,6H,4-5,11H2,1H3
Standard InChI Key: BOFNMENLBWVJKZ-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania infantum 5912 Activities
Leishmania braziliensis 1091 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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J774.2 197 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: | 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 |
|---|
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: 236.23 | Molecular Weight (Monoisotopic): 236.0909 | AlogP: 0.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.21 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.63 | CX LogP: 1.00 | CX LogD: -1.17 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: -1.64 |
References
| 1. 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):