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ID: ALA2281566
Max Phase: Preclinical
Molecular Formula: C9H8FNO3
Molecular Weight: 197.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C/N=C/c1cc(F)ccc1O
Standard InChI: InChI=1S/C9H8FNO3/c10-7-1-2-8(12)6(3-7)4-11-5-9(13)14/h1-4,12H,5H2,(H,13,14)/b11-4+
Standard InChI Key: COLNMVWFDXTOEB-NYYWCZLTSA-N
Associated Targets(non-human)
Candida albicans (78123 Activities)
Shigella dysenteriae (933 Activities)
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Micrococcus luteus (7463 Activities)
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Staphylococcus epidermidis (22802 Activities)
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Brucella abortus (80 Activities)
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Salmonella typhi (4293 Activities)
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Escherichia coli (133304 Activities)
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Staphylococcus aureus (210822 Activities)
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Listeria monocytogenes (2626 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
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Mechanisms of Action
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Properties
| Molecular Weight: 197.16 | Molecular Weight (Monoisotopic): 197.0488 | AlogP: 1.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.89 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.33 | CX Basic pKa: 2.13 | CX LogP: 0.91 | CX LogD: -2.23 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.71 | Np Likeness Score: -0.67 |
References
| 1. Sar N, Piskin N, Ogutcu H, Kurnaz N. (2013) Spectroscopic characterization of novel d-amino acid-Schiff bases and their Cr(III) and Ni(II) complexes as antimicrobial agents, 22 (2): [10.1007/s00044-012-0039-5] |
Source
Source(1):