| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871075
Max Phase: Preclinical
Molecular Formula: C13H13BrFN3O3
Molecular Weight: 358.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCOCc1ccc(F)cc1Br
Standard InChI: InChI=1S/C13H13BrFN3O3/c1-9-16-7-13(18(19)20)17(9)4-5-21-8-10-2-3-11(15)6-12(10)14/h2-3,6-7H,4-5,8H2,1H3
Standard InChI Key: OLNRTFSDGRXLRP-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: 358.17 | Molecular Weight (Monoisotopic): 357.0124 | AlogP: 3.22 | #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: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -2.13 |
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):