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ID: ALA1241110
Max Phase: Preclinical
Molecular Formula: C12H9FN2O
Molecular Weight: 216.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(F)cc1/C=N/c1ccccn1
Standard InChI: InChI=1S/C12H9FN2O/c13-10-4-5-11(16)9(7-10)8-15-12-3-1-2-6-14-12/h1-8,16H/b15-8+
Standard InChI Key: GLJNSQNAIFAYQA-OVCLIPMQSA-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: 216.22 | Molecular Weight (Monoisotopic): 216.0699 | AlogP: 2.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.55 | CX Basic pKa: 1.30 | CX LogP: 3.06 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: -1.44 |
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):