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ID: ALA2314595
Max Phase: Preclinical
Molecular Formula: C22H21F2NO5
Molecular Weight: 417.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=C(c2cccc(F)c2)C(=O)OC1C(O)c1ccc(N2CCOCC2)c(F)c1
Standard InChI: InChI=1S/C22H21F2NO5/c1-28-20-18(13-3-2-4-15(23)11-13)22(27)30-21(20)19(26)14-5-6-17(16(24)12-14)25-7-9-29-10-8-25/h2-6,11-12,19,21,26H,7-10H2,1H3
Standard InChI Key: ZZRYEVFXQBBSJU-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Escherichia coli 133304 Activities
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Stenotrophomonas maltophilia 1743 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter baumannii 41033 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: 417.41 | Molecular Weight (Monoisotopic): 417.1388 | AlogP: 2.82 | #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: 12.64 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.76 | Np Likeness Score: -0.44 |
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):