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ID: ALA2281789
Max Phase: Preclinical
Molecular Formula: C21H20FN3O2S
Molecular Weight: 397.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN1C(=O)CS/C1=N\NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
Standard InChI: InChI=1S/C21H20FN3O2S/c1-3-11-25-19(26)13-28-21(25)24-23-20(27)14(2)16-9-10-17(18(22)12-16)15-7-5-4-6-8-15/h3-10,12,14H,1,11,13H2,2H3,(H,23,27)/b24-21-
Standard InChI Key: OQPLRLNOJRAWMP-FLFQWRMESA-N
Associated Targets(non-human)
Photorhabdus luminescens 66 Activities
Klebsiella aerogenes 4963 Activities
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Acinetobacter radioresistens 97 Activities
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Salmonella paratyphi 588 Activities
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Micrococcus lylae 60 Activities
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Pseudomonas aeruginosa 123386 Activities
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Proteus vulgaris 5823 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus cohnii 118 Activities
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Micrococcus luteus 7463 Activities
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Aspergillus 103 Activities
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Pichia membranifaciens 35 Activities
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Kluyveromyces marxianus 909 Activities
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Schwanniomyces occidentalis 30 Activities
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Nakaseomyces glabratus 9108 Activities
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Candida tropicalis 8381 Activities
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Candida parapsilosis 8521 Activities
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Candida albicans 78123 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: 397.48 | Molecular Weight (Monoisotopic): 397.1260 | AlogP: 3.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.45 | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 3.99 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.25 |
References
| 1. Ckla P, Tatar E, Kucukguzel I, Sahin F, Yurdakul D, Basu A, Krishnan R, Nichols DB, Kaushik-Basu N, Kucukguzel SG. (2013) Synthesis and characterization of flurbiprofen hydrazide derivatives as potential anti-HCV, anticancer and antimicrobial agents, 22 (12): [10.1007/s00044-013-0550-3] |
Source
Source(1):