| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4865538
Max Phase: Preclinical
Molecular Formula: C16H15N9O7
Molecular Weight: 445.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCn1cc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nn1
Standard InChI: InChI=1S/C16H15N9O7/c1-10-17-8-15(25(31)32)22(10)3-2-21-9-12(19-20-21)7-18-16(26)11-4-13(23(27)28)6-14(5-11)24(29)30/h4-6,8-9H,2-3,7H2,1H3,(H,18,26)
Standard InChI Key: KTUJVDLCZLHRLE-UHFFFAOYSA-N
Associated Targets(Human)
Beta-glucuronidase 537 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: 445.35 | Molecular Weight (Monoisotopic): 445.1094 | AlogP: 1.14 | #Rotatable Bonds: 9 |
| Polar Surface Area: 207.05 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 16 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 3.04 | CX LogP: 0.84 | CX LogD: 0.84 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.94 |
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):