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ID: ALA1347984
Max Phase: Preclinical
Molecular Formula: C10H7N5O6
Molecular Weight: 293.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(=O)N1
Standard InChI: InChI=1S/C10H7N5O6/c16-6-2-1-4(15(20)21)3-5(6)13-14-7-8(17)11-10(19)12-9(7)18/h1-3,13,16H,(H2,11,12,17,18,19)
Standard InChI Key: MOCCDYJPNJYYNS-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 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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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Transcriptional regulator ERG 5589 Activities
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TAR DNA-binding protein 43 40113 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Zinc aminopeptidase 902 Activities
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Replicative DNA helicase 4206 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Aminopeptidase N 1645 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: 293.19 | Molecular Weight (Monoisotopic): 293.0396 | AlogP: -0.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 163.03 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.15 | CX Basic pKa: | CX LogP: 0.84 | CX LogD: -2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.33 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
| 2. Feng J, Jin K, Zhu H, Zhang X, Zhang L, Liu J, Xu W.. (2012) A novel aminopeptidase N inhibitor developed by virtual screening approach., 22 (18): [PMID:22901392] [10.1016/j.bmcl.2012.07.086] |
Source
Source(2):