| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5082731
Max Phase: Preclinical
Molecular Formula: C15H11Br2N3O
Molecular Weight: 409.08
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC(c1cn(-c2ccc(Br)cc2)nn1)c1ccccc1Br
Standard InChI: InChI=1S/C15H11Br2N3O/c16-10-5-7-11(8-6-10)20-9-14(18-19-20)15(21)12-3-1-2-4-13(12)17/h1-9,15,21H
Standard InChI Key: XLLQIIXBDHKWHK-UHFFFAOYSA-N
Associated Targets(non-human)
Peritoneal macrophage 1554 Activities
Leishmania amazonensis 3813 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: Unknown | 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: 409.08 | Molecular Weight (Monoisotopic): 406.9269 | AlogP: 3.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -1.34 |
References
| 1. Almeida-Souza F, da Silva VD, Taniwaki NN, Hardoim DJ, Mendonça Filho AR, Moreira WFF, Buarque CD, Calabrese KDS, Abreu-Silva AL.. (2021) Nitric Oxide Induction in Peritoneal Macrophages by a 1,2,3-Triazole Derivative Improves Its Efficacy upon Leishmania amazonensis In Vitro Infection., 64 (17.0): [PMID:34427442] [10.1021/acs.jmedchem.1c00725] |
Source
Source(1):