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ID: ALA406341
Max Phase: Preclinical
Molecular Formula: C11H11NO
Molecular Weight: 173.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1c(O)ccc2ccccc12
Standard InChI: InChI=1S/C11H11NO/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-6,13H,7,12H2
Standard InChI Key: KAGRCSIJBVBXLY-UHFFFAOYSA-N
Associated Targets(Human)
Amine oxidase, copper containing 450 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Beta-glucocerebrosidase 14647 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Trace amine-associated receptor 1 1397 Activities
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Associated Targets(non-human)
Amine oxidase, copper containing 62 Activities
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Saccharomyces cerevisiae 19171 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Fructose-bisphosphate aldolase A 247 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 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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Staphylococcus aureus 210822 Activities
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Cryptococcus neoformans 21258 Activities
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Acinetobacter baumannii 41033 Activities
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Molecule Features
| Natural Product: Yes | 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: 173.22 | Molecular Weight (Monoisotopic): 173.0841 | AlogP: 2.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.12 | CX Basic pKa: 10.32 | CX LogP: 0.83 | CX LogD: 0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.69 | Np Likeness Score: 0.15 |
References
| 1. Yraola F, García-Vicente S, Fernandez-Recio J, Albericio F, Zorzano A, Marti L, Royo M.. (2006) New efficient substrates for semicarbazide-sensitive amine oxidase/VAP-1 enzyme: analysis by SARs and computational docking., 49 (21): [PMID:17034126] [10.1021/jm051076e] |
| 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] |
| 4. 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) - Small Polar Library, [10.6019/CHEMBL4513160] |
| 5. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(4):