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ID: ALA2281800
Max Phase: Preclinical
Molecular Formula: C23H21FN2O2
Molecular Weight: 376.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/NC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cc1
Standard InChI: InChI=1S/C23H21FN2O2/c1-16(23(27)26-25-15-17-8-11-20(28-2)12-9-17)19-10-13-21(22(24)14-19)18-6-4-3-5-7-18/h3-16H,1-2H3,(H,26,27)/b25-15+
Standard InChI Key: KETQYQDWCQUQDN-MFKUBSTISA-N
Associated Targets(Human)
T47D 39041 Activities
SR 39847 Activities
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Associated Targets(non-human)
Photorhabdus luminescens 66 Activities
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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
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Properties
| Molecular Weight: 376.43 | Molecular Weight (Monoisotopic): 376.1587 | AlogP: 4.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 1.82 | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.16 |
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):