| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272697
Max Phase: Preclinical
Molecular Formula: C17H15N7O4
Molecular Weight: 381.35
Associated Items:
Representations
Canonical SMILES: NC(=O)N/N=C/c1ccccc1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
Standard InChI: InChI=1S/C17H15N7O4/c18-17(25)21-19-9-12-3-1-2-4-16(12)28-11-13-10-23(22-20-13)14-5-7-15(8-6-14)24(26)27/h1-10H,11H2,(H3,18,21,25)/b19-9+
Standard InChI Key: MFFYFTLUHWEQEY-DJKKODMXSA-N
Associated Targets(non-human)
Staphylococcus epidermidis 22802 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 381.35 | Molecular Weight (Monoisotopic): 381.1186 | AlogP: 1.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 150.56 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.86 | CX Basic pKa: 0.67 | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -2.38 |
References
| 1. Kumar S, Sharma B, Mehra V, Kumar V.. (2021) Recent accomplishments on the synthetic/biological facets of pharmacologically active 1H-1,2,3-triazoles., 212 [PMID:33388593] [10.1016/j.ejmech.2020.113069] |
Source
Source(1):