| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876278
Max Phase: Preclinical
Molecular Formula: C13H14BrN3O3
Molecular Weight: 340.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCOCc1ccc(Br)cc1
Standard InChI: InChI=1S/C13H14BrN3O3/c1-10-15-8-13(17(18)19)16(10)6-7-20-9-11-2-4-12(14)5-3-11/h2-5,8H,6-7,9H2,1H3
Standard InChI Key: RWSFGKKNXBSXNE-UHFFFAOYSA-N
Associated Targets(non-human)
Pancreatic alpha-amylase 211 Activities
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 |
|---|
Properties
| Molecular Weight: 340.18 | Molecular Weight (Monoisotopic): 339.0219 | AlogP: 3.08 | #Rotatable Bonds: 6 |
| 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: 3.03 | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: -1.76 |
References
| 1. Patel OPS, Jesumoroti OJ, Legoabe LJ, Beteck RM.. (2021) Metronidazole-conjugates: A comprehensive review of recent developments towards synthesis and medicinal perspective., 210 [PMID:33234343] [10.1016/j.ejmech.2020.112994] |
Source
Source(1):