| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282112
Max Phase: Preclinical
Molecular Formula: C17H16BrN3O2S
Molecular Weight: 406.31
Associated Items:
Representations
Canonical SMILES: O=C1N[C@@H](Cc2ccc(NC(=S)Nc3ccc(Br)cc3)cc2)CO1
Standard InChI: InChI=1S/C17H16BrN3O2S/c18-12-3-7-14(8-4-12)20-16(24)19-13-5-1-11(2-6-13)9-15-10-23-17(22)21-15/h1-8,15H,9-10H2,(H,21,22)(H2,19,20,24)/t15-/m0/s1
Standard InChI Key: IGAADODPQBBWKG-HNNXBMFYSA-N
Associated Targets(non-human)
Listeria monocytogenes 2626 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Enterococcus faecalis 29875 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 |
|---|
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: 406.31 | Molecular Weight (Monoisotopic): 405.0147 | AlogP: 3.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.49 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -0.73 |
References
| 1. Zhao Q, Xin L, Liu Y, Liang C, Li J, Jian Y, Li H, Shi Z, Liu H, Cao W.. (2021) Current Landscape and Future Perspective of Oxazolidinone Scaffolds Containing Antibacterial Drugs., 64 (15.0): [PMID:34260235] [10.1021/acs.jmedchem.1c00480] |
Source
Source(1):