| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4855961
Max Phase: Preclinical
Molecular Formula: C20H19IN4O5
Molecular Weight: 522.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccc(OCc2cccc(I)c2)cc1
Standard InChI: InChI=1S/C20H19IN4O5/c1-14-22-12-19(25(27)28)24(14)9-10-29-20(26)23-17-5-7-18(8-6-17)30-13-15-3-2-4-16(21)11-15/h2-8,11-12H,9-10,13H2,1H3,(H,23,26)
Standard InChI Key: USCHFDKLPMHKGL-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: 522.30 | Molecular Weight (Monoisotopic): 522.0400 | AlogP: 4.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.29 | CX Basic pKa: 3.27 | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: -1.80 |
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):