| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5196762
Max Phase: Preclinical
Molecular Formula: C21H17FN2O3
Molecular Weight: 364.38
Associated Items:
Representations
Canonical SMILES: O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(-c3cccnc3)cc2)c(F)c1
Standard InChI: InChI=1S/C21H17FN2O3/c22-20-10-17(24-12-18(13-25)27-21(24)26)7-8-19(20)15-5-3-14(4-6-15)16-2-1-9-23-11-16/h1-11,18,25H,12-13H2/t18-/m1/s1
Standard InChI Key: LCKWUJQSHDIIDN-GOSISDBHSA-N
Associated Targets(non-human)
Acinetobacter baumannii 41033 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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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: 364.38 | Molecular Weight (Monoisotopic): 364.1223 | AlogP: 3.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.72 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -0.91 |
References
| 1. Hu Z, Leus IV, Chandar B, Sherborne BS, Avila QP, Rybenkov VV, Zgurskaya HI, Duerfeldt AS.. (2022) Structure-Uptake Relationship Studies of Oxazolidinones in Gram-Negative ESKAPE Pathogens., 65 (20.0): [PMID:36257060] [10.1021/acs.jmedchem.2c01349] |
Source
Source(1):