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ID: ALA1343773
Max Phase: Preclinical
Molecular Formula: C15H20N6O3
Molecular Weight: 332.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)Nc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1
Standard InChI: InChI=1S/C15H20N6O3/c1-4-9(2)17-15-19-13(16)12(21(22)23)14(20-15)18-10-7-5-6-8-11(10)24-3/h5-9H,4H2,1-3H3,(H4,16,17,18,19,20)
Standard InChI Key: WBCAUQJLDJNULE-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Microtubule-associated protein tau 95507 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 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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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Alpha-galactosidase A 5444 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nonstructural protein 1 33327 Activities
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Citrate synthase, peroxisomal 26 Activities
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Vacuolar aminopeptidase 1 9 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 332.36 | Molecular Weight (Monoisotopic): 332.1597 | AlogP: 2.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 128.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: 3.87 | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):