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ID: ALA2281564
Max Phase: Preclinical
Molecular Formula: C9H7ClFNO3
Molecular Weight: 231.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C/N=C/c1cc(F)cc(Cl)c1O
Standard InChI: InChI=1S/C9H7ClFNO3/c10-7-2-6(11)1-5(9(7)15)3-12-4-8(13)14/h1-3,15H,4H2,(H,13,14)/b12-3+
Standard InChI Key: ADVZJGGXUWNBNP-KGVSQERTSA-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 231.61 | Molecular Weight (Monoisotopic): 231.0098 | AlogP: 1.69 | #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: 2.99 | CX Basic pKa: 1.58 | CX LogP: 1.61 | CX LogD: -2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: -1.04 |
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):