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ID: ALA1567226
Max Phase: Preclinical
Molecular Formula: C13H10N2O
Molecular Weight: 210.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cc(-c2cccc3ccccc23)[nH]n1
Standard InChI: InChI=1S/C13H10N2O/c16-13-8-12(14-15-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H2,14,15,16)
Standard InChI Key: IJLXVKPGJDODPJ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Cathepsin L 3852 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
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Alkaline phosphatase placental-like 1197 Activities
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Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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Geminin 128009 Activities
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HEK293 82097 Activities
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Associated Targets(non-human)
M18 aspartyl aminopeptidase 242 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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M17 leucyl aminopeptidase 931 Activities
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Replicative DNA helicase 4206 Activities
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Plasmodium falciparum 966862 Activities
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Protein RecA 2211 Activities
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Candida albicans 78123 Activities
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Cryptococcus neoformans 21258 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter baumannii 41033 Activities
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Staphylococcus aureus 210822 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: 210.24 | Molecular Weight (Monoisotopic): 210.0793 | AlogP: 2.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.91 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.09 | CX Basic pKa: 1.57 | CX LogP: 3.13 | CX LogD: 1.92 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -0.90 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
Source
Source(2):