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ID: ALA2281563
Max Phase: Preclinical
Molecular Formula: C10H9ClFNO3
Molecular Weight: 245.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](/N=C/c1cc(F)cc(Cl)c1O)C(=O)O
Standard InChI: InChI=1S/C10H9ClFNO3/c1-5(10(15)16)13-4-6-2-7(12)3-8(11)9(6)14/h2-5,14H,1H3,(H,15,16)/b13-4+/t5-/m1/s1
Standard InChI Key: XMJJWRCFEBYEEI-PPFPWSOCSA-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: 245.64 | Molecular Weight (Monoisotopic): 245.0255 | AlogP: 2.08 | #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: 3.08 | CX Basic pKa: 1.43 | CX LogP: 2.25 | CX LogD: -1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -0.94 |
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):