| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4850537
Max Phase: Preclinical
Molecular Formula: C23H19N7O2S
Molecular Weight: 457.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccncc2)n1-c1cccc2ccccc12
Standard InChI: InChI=1S/C23H19N7O2S/c1-16-25-15-21(30(31)32)28(16)13-14-33-23-27-26-22(18-9-11-24-12-10-18)29(23)20-8-4-6-17-5-2-3-7-19(17)20/h2-12,15H,13-14H2,1H3
Standard InChI Key: GGJUJKVPQFVLBO-UHFFFAOYSA-N
Associated Targets(non-human)
Clostridium sporogenes 139 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: 457.52 | Molecular Weight (Monoisotopic): 457.1321 | AlogP: 4.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.56 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.80 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.20 | Np Likeness Score: -2.06 |
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):