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ID: ALA1549362
Max Phase: Preclinical
Molecular Formula: C17H13NO2
Molecular Weight: 263.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2ccccc2cc1Nc1ccccc1
Standard InChI: InChI=1S/C17H13NO2/c19-17(20)15-10-12-6-4-5-7-13(12)11-16(15)18-14-8-2-1-3-9-14/h1-11,18H,(H,19,20)
Standard InChI Key: UFKXMTBPAONBSH-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Lysine-specific demethylase 4A 52245 Activities
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FAD-linked sulfhydryl oxidase ALR 1466 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Geminin 128009 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Peptide-N(4)-(N-acetyl-beta-glucosaminyl)asparagine amidase 35 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 Activities
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Aberrant vpr protein 14595 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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Staphylococcus aureus 210822 Activities
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Acinetobacter baumannii 41033 Activities
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Escherichia coli 133304 Activities
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Cryptococcus neoformans 21258 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: 263.30 | Molecular Weight (Monoisotopic): 263.0946 | AlogP: 4.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.78 | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.52 |
References
| 1. PubChem BioAssay data set, |
| 2. 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] |
| 3. Srinivasan B, Zhou H, Mitra S, Skolnick J.. (2016) Novel small molecule binders of human N-glycanase 1, a key player in the endoplasmic reticulum associated degradation pathway., 24 (19): [PMID:27567076] [10.1016/j.bmc.2016.08.019] |
Source
Source(3):