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ID: ALA5196659
Max Phase: Preclinical
Molecular Formula: C22H20ClFN2O3
Molecular Weight: 379.41
Associated Items:
Representations
Canonical SMILES: C[n+]1cccc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)c1.[Cl-]
Standard InChI: InChI=1S/C22H20FN2O3.ClH/c1-24-10-2-3-17(12-24)15-4-6-16(7-5-15)20-9-8-18(11-21(20)23)25-13-19(14-26)28-22(25)27;/h2-12,19,26H,13-14H2,1H3;1H/q+1;/p-1/t19-;/m1./s1
Standard InChI Key: AIMJJUPRYBVBQF-FSRHSHDFSA-M
Associated Targets(non-human)
Acinetobacter baumannii 41033 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 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: 379.41 | Molecular Weight (Monoisotopic): 379.1452 | AlogP: 3.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.83 | CX LogD: -0.83 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -0.44 |
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):