| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4849940
Max Phase: Preclinical
Molecular Formula: C21H30N8O8
Molecular Weight: 522.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(CCCCNC(=O)C(C)n1c([N+](=O)[O-])cnc1C)NC(=O)Cn1c([N+](=O)[O-])cnc1C
Standard InChI: InChI=1S/C21H30N8O8/c1-5-37-21(32)16(25-17(30)12-26-14(3)23-10-18(26)28(33)34)8-6-7-9-22-20(31)13(2)27-15(4)24-11-19(27)29(35)36/h10-11,13,16H,5-9,12H2,1-4H3,(H,22,31)(H,25,30)
Standard InChI Key: JCMWYBVTRGDXMQ-UHFFFAOYSA-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: 522.52 | Molecular Weight (Monoisotopic): 522.2187 | AlogP: 1.11 | #Rotatable Bonds: 14 |
| Polar Surface Area: 206.42 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 3.50 | CX LogP: -0.14 | CX LogD: -0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.16 | Np Likeness Score: -1.18 |
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):