| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4867926
Max Phase: Preclinical
Molecular Formula: C20H18BrN7O5
Molecular Weight: 516.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCn1cc(CN2C(=O)C(=C3OCCO3)c3cc(Br)ccc32)nn1
Standard InChI: InChI=1S/C20H18BrN7O5/c1-12-22-9-17(28(30)31)26(12)5-4-25-10-14(23-24-25)11-27-16-3-2-13(21)8-15(16)18(19(27)29)20-32-6-7-33-20/h2-3,8-10H,4-7,11H2,1H3
Standard InChI Key: JCRWRHLNAREUKM-UHFFFAOYSA-N
Associated Targets(non-human)
Giardia intestinalis 1290 Activities
Entamoeba histolytica 2676 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 516.31 | Molecular Weight (Monoisotopic): 515.0553 | AlogP: 2.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 130.44 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.04 | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.28 | 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):