| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2153258
Max Phase: Preclinical
Molecular Formula: C11H10BrN3O2
Molecular Weight: 296.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-n2cc([N+](=O)[O-])nc2C)ccc1Br
Standard InChI: InChI=1S/C11H10BrN3O2/c1-7-5-9(3-4-10(7)12)14-6-11(15(16)17)13-8(14)2/h3-6H,1-2H3
Standard InChI Key: VRHJGMBUIYTEBR-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei rhodesiense 7991 Activities
L6 7924 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: 296.12 | Molecular Weight (Monoisotopic): 294.9956 | AlogP: 3.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.27 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: -1.91 |
References
| 1. Trunz BB, Jędrysiak R, Tweats D, Brun R, Kaiser M, Suwiński J, Torreele E.. (2011) 1-Aryl-4-nitro-1H-imidazoles, a new promising series for the treatment of human African trypanosomiasis., 46 (5): [PMID:21353728] [10.1016/j.ejmech.2011.01.071] |
Source
Source(1):