| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868815
Max Phase: Preclinical
Molecular Formula: C14H17N3O4
Molecular Weight: 291.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(COCCn2c([N+](=O)[O-])cnc2C)c1
Standard InChI: InChI=1S/C14H17N3O4/c1-11-15-9-14(17(18)19)16(11)6-7-21-10-12-4-3-5-13(8-12)20-2/h3-5,8-9H,6-7,10H2,1-2H3
Standard InChI Key: WXHBVSNLIHAQDM-UHFFFAOYSA-N
Associated Targets(non-human)
Pancreatic alpha-amylase 211 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: 291.31 | Molecular Weight (Monoisotopic): 291.1219 | AlogP: 2.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.03 | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.44 | Np Likeness Score: -1.70 |
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):