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ID: ALA389376
Max Phase: Preclinical
Molecular Formula: C12H10N2O2
Molecular Weight: 214.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(NC(=O)c1ccoc1)c1ccccc1
Standard InChI: InChI=1S/C12H10N2O2/c13-11(9-4-2-1-3-5-9)14-12(15)10-6-7-16-8-10/h1-8H,(H2,13,14,15)
Standard InChI Key: DWOPFBGJAQQZLH-UHFFFAOYSA-N
Associated Targets(non-human)
Cryptococcus neoformans var. neoformans 131 Activities
Nakaseomyces glabratus 9108 Activities
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Candida albicans 78123 Activities
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Candida dubliniensis 570 Activities
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Saccharomyces cerevisiae 19171 Activities
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Staphylococcus aureus 210822 Activities
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Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Rhizopus arrhizus 810 Activities
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Sporothrix schenckii 1580 Activities
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Fusarium solani 1274 Activities
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Aspergillus flavus 8875 Activities
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Aspergillus fumigatus 16427 Activities
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Aspergillus niger 16508 Activities
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Aspergillus terreus 892 Activities
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Scedosporium boydii 94 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: 214.22 | Molecular Weight (Monoisotopic): 214.0742 | AlogP: 2.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.69 | CX Basic pKa: 3.70 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: -0.47 |
References
| 1. Zanatta N, Alves SH, Coelho HS, Borchhardt DM, Machado P, Flores KM, da Silva FM, Spader TB, Santurio JM, Bonacorso HG, Martins MA.. (2007) Synthesis, antimicrobial activity, and QSAR studies of furan-3-carboxamides., 15 (5): [PMID:17240153] [10.1016/j.bmc.2007.01.003] |
Source
Source(1):