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ID: ALA4856174
Max Phase: Preclinical
Molecular Formula: C23H21N5O5
Molecular Weight: 447.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccccc2)cc1
Standard InChI: InChI=1S/C23H21N5O5/c1-16-24-15-22(28(30)31)26(16)12-13-33-23(29)20-14-21(17-8-10-19(32-2)11-9-17)27(25-20)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3
Standard InChI Key: MDKYHEHUWMQXGP-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus spizizenii 1898 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 447.45 | Molecular Weight (Monoisotopic): 447.1543 | AlogP: 3.82 | #Rotatable Bonds: 8 |
| Polar Surface Area: 114.31 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.27 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -1.53 |
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):