| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866166
Max Phase: Preclinical
Molecular Formula: C11H14N4O3
Molecular Weight: 250.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCOCc1ccc[nH]1
Standard InChI: InChI=1S/C11H14N4O3/c1-9-13-7-11(15(16)17)14(9)5-6-18-8-10-3-2-4-12-10/h2-4,7,12H,5-6,8H2,1H3
Standard InChI Key: XPWMMLKPCZYCIT-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: 250.26 | Molecular Weight (Monoisotopic): 250.1066 | AlogP: 1.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.03 | CX LogP: 0.91 | CX LogD: 0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.48 | Np Likeness Score: -1.69 |
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):