| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4846195
Max Phase: Preclinical
Molecular Formula: C15H19N3O5
Molecular Weight: 321.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(COCCn2c([N+](=O)[O-])cnc2C)cc(OC)c1
Standard InChI: InChI=1S/C15H19N3O5/c1-11-16-9-15(18(19)20)17(11)4-5-23-10-12-6-13(21-2)8-14(7-12)22-3/h6-9H,4-5,10H2,1-3H3
Standard InChI Key: KKESDTFOPDODKE-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: 321.33 | Molecular Weight (Monoisotopic): 321.1325 | AlogP: 2.33 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.03 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.42 | Np Likeness Score: -1.36 |
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):