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ID: ALA1706128
Max Phase: Preclinical
Molecular Formula: C9H10N2O3
Molecular Weight: 194.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(=O)Cc1cccnn1
Standard InChI: InChI=1S/C9H10N2O3/c1-2-14-9(13)8(12)6-7-4-3-5-10-11-7/h3-5H,2,6H2,1H3
Standard InChI Key: GEMVXGZBNSVVGD-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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ELAV-like protein 1 119 Activities
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Associated Targets(non-human)
Phosphoglycerate kinase, glycosomal 2184 Activities
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Phosphoglycerate kinase 480 Activities
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Glutathione-S-transferase 103 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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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Candida albicans 78123 Activities
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Cryptococcus neoformans 21258 Activities
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Staphylococcus aureus 210822 Activities
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Acinetobacter baumannii 41033 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: 194.19 | Molecular Weight (Monoisotopic): 194.0691 | AlogP: 0.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 1.93 | CX LogP: 0.82 | CX LogD: 0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.50 | Np Likeness Score: -0.97 |
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 NIH NCI Diversity Set V, [10.6019/CHEMBL4296182] |
Source
Source(2):