ID: ALA5277245
Chembl Id: CHEMBL5277245
Max Phase: Preclinical
Molecular Formula: C15H12BrN3O3
Molecular Weight: 362.18
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc2c(c1)c(Oc1ccccc1)nn2CCBr
Standard InChI: InChI=1S/C15H12BrN3O3/c16-8-9-18-14-7-6-11(19(20)21)10-13(14)15(17-18)22-12-4-2-1-3-5-12/h1-7,10H,8-9H2
Standard InChI Key: UYGKHQCOPNOWAE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 362.18 | Molecular Weight (Monoisotopic): 361.0062 | AlogP: 4.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.39 | Np Likeness Score: -1.58 |
| 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] |
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