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ID: ALA4452261
Max Phase: Preclinical
Molecular Formula: C20H26FN3O5
Molecular Weight: 407.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCO[C@]4(CCCOC4)C3)c(F)c2)C(=O)O1
Standard InChI: InChI=1S/C20H26FN3O5/c1-14(25)22-10-16-11-24(19(26)29-16)15-3-4-18(17(21)9-15)23-6-8-28-20(12-23)5-2-7-27-13-20/h3-4,9,16H,2,5-8,10-13H2,1H3,(H,22,25)/t16-,20+/m0/s1
Standard InChI Key: NRWYXTJNSKOQIE-OXJNMPFZSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
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SDHA Tbio Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial (4 Activities)
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Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 407.44 | Molecular Weight (Monoisotopic): 407.1856 | AlogP: 1.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.82 | Np Likeness Score: -1.00 |
References
| 1. Sun AW, Bulterys PL, Bartberger MD, Jorth PA, O'Boyle BM, Virgil SC, Miller JF, Stoltz BM.. (2019) Incorporation of a chiral gem-disubstituted nitrogen heterocycle yields an oxazolidinone antibiotic with reduced mitochondrial toxicity., 29 (18): [PMID:31383589] [10.1016/j.bmcl.2019.07.024] |
Source
Source(1):