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ID: ALA1975006
Max Phase: Preclinical
Molecular Formula: C15H15N3O3
Molecular Weight: 285.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(/C=N/NC(=O)c2cccnc2)c1O
Standard InChI: InChI=1S/C15H15N3O3/c1-2-21-13-7-3-5-11(14(13)19)10-17-18-15(20)12-6-4-8-16-9-12/h3-10,19H,2H2,1H3,(H,18,20)/b17-10+
Standard InChI Key: ZFULGBFZQJLCRE-LICLKQGHSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Alpha trans-inducing protein (VP16) 945 Activities
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Aberrant vpr protein 14595 Activities
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Xanthine dehydrogenase 2296 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: 285.30 | Molecular Weight (Monoisotopic): 285.1113 | AlogP: 1.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: 3.51 | CX LogP: 1.64 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: -1.71 |
References
| 1. PubChem BioAssay data set, |
| 2. Zafar H, Hayat M, Saied S, Khan M, Salar U, Malik R, Choudhary MI, Khan KM.. (2017) Xanthine oxidase inhibitory activity of nicotino/isonicotinohydrazides: A systematic approach from in vitro, in silico to in vivo studies., 25 (8): [PMID:28302506] [10.1016/j.bmc.2017.02.044] |
Source
Source(2):