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ID: ALA2314594
Max Phase: Preclinical
Molecular Formula: C23H24FNO5
Molecular Weight: 413.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=C(c2ccc(C)cc2)C(=O)OC1C(O)c1ccc(N2CCOCC2)c(F)c1
Standard InChI: InChI=1S/C23H24FNO5/c1-14-3-5-15(6-4-14)19-21(28-2)22(30-23(19)27)20(26)16-7-8-18(17(24)13-16)25-9-11-29-12-10-25/h3-8,13,20,22,26H,9-12H2,1-2H3
Standard InChI Key: KNYCVSBYWCZZDH-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter baumannii 41033 Activities
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Stenotrophomonas maltophilia 1743 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 413.45 | Molecular Weight (Monoisotopic): 413.1639 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.67 | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.76 | Np Likeness Score: -0.32 |
References
| 1. Xu HW, Xu C, Fan ZQ, Zhao LJ, Liu HM.. (2013) A facile synthesis, antibacterial activity of pulvinone and its derivatives., 23 (3): [PMID:23265890] [10.1016/j.bmcl.2012.11.090] |
Source
Source(1):