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ID: ALA1240981
Max Phase: Preclinical
Molecular Formula: C15H14FNO2
Molecular Weight: 259.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(CC/N=C/c2cc(F)ccc2O)cc1
Standard InChI: InChI=1S/C15H14FNO2/c16-13-3-6-15(19)12(9-13)10-17-8-7-11-1-4-14(18)5-2-11/h1-6,9-10,18-19H,7-8H2/b17-10+
Standard InChI Key: FEOPHJJMULHJRT-LICLKQGHSA-N
Associated Targets(non-human)
Pseudomonas fluorescens 1630 Activities
Escherichia coli 133304 Activities
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Bacillus subtilis 32866 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: 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: 259.28 | Molecular Weight (Monoisotopic): 259.1009 | AlogP: 2.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.62 | CX Basic pKa: 5.61 | CX LogP: 3.47 | CX LogD: 3.44 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -0.41 |
References
| 1. Shi L, Fang RQ, Zhu ZW, Yang Y, Cheng K, Zhong WQ, Zhu HL.. (2010) Design and synthesis of potent inhibitors of beta-ketoacyl-acyl carrier protein synthase III (FabH) as potential antibacterial agents., 45 (9): [PMID:20557983] [10.1016/j.ejmech.2010.05.033] |
Source
Source(1):