| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5285897
Max Phase: Preclinical
Molecular Formula: C17H15BrN6O2
Molecular Weight: 415.25
Associated Items:
Representations
Canonical SMILES: NC(=O)N/N=C/c1ccccc1OCc1cn(-c2ccc(Br)cc2)nn1
Standard InChI: InChI=1S/C17H15BrN6O2/c18-13-5-7-15(8-6-13)24-10-14(21-23-24)11-26-16-4-2-1-3-12(16)9-20-22-17(19)25/h1-10H,11H2,(H3,19,22,25)/b20-9+
Standard InChI Key: UKZNHXLOYIEQBO-AWQFTUOYSA-N
Associated Targets(non-human)
Staphylococcus epidermidis 22802 Activities
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 415.25 | Molecular Weight (Monoisotopic): 414.0440 | AlogP: 2.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.86 | CX Basic pKa: 0.72 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -2.28 |
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):