| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4847611
Max Phase: Preclinical
Molecular Formula: C12H16N4O7
Molecular Weight: 328.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](CC(=O)O)NC(=O)Cn1c([N+](=O)[O-])cnc1C
Standard InChI: InChI=1S/C12H16N4O7/c1-3-23-12(20)8(4-11(18)19)14-9(17)6-15-7(2)13-5-10(15)16(21)22/h5,8H,3-4,6H2,1-2H3,(H,14,17)(H,18,19)/t8-/m0/s1
Standard InChI Key: FYJKRDVMKNXEOQ-QMMMGPOBSA-N
Associated Targets(non-human)
Entamoeba histolytica 2676 Activities
Giardia intestinalis 1290 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 328.28 | Molecular Weight (Monoisotopic): 328.1019 | AlogP: -0.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 153.66 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.83 | CX Basic pKa: 2.94 | CX LogP: -1.47 | CX LogD: -4.32 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -1.25 |
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):