| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4856806
Max Phase: Preclinical
Molecular Formula: C20H17F3N4O7S
Molecular Weight: 514.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
Standard InChI: InChI=1S/C20H17F3N4O7S/c1-13-24-12-18(27(29)30)26(13)10-11-33-19(28)25-15-4-6-16(7-5-15)34-35(31,32)17-8-2-14(3-9-17)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,25,28)
Standard InChI Key: HEZAAKGXSHCTOV-UHFFFAOYSA-N
Associated Targets(non-human)
Entamoeba histolytica 2676 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: 514.44 | Molecular Weight (Monoisotopic): 514.0770 | AlogP: 4.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 142.66 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.09 | CX Basic pKa: 3.27 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.63 |
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):