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ID: ALA1983530
Max Phase: Preclinical
Molecular Formula: C11H10N4O2
Molecular Weight: 230.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(N/N=C/c2ccc[nH]2)cc1
Standard InChI: InChI=1S/C11H10N4O2/c16-15(17)11-5-3-9(4-6-11)14-13-8-10-2-1-7-12-10/h1-8,12,14H/b13-8+
Standard InChI Key: HSQZGRXVYRTOEB-MDWZMJQESA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Nuclear factor NF-kappa-B complex 2307 Activities
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Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
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Survival motor neuron protein 34246 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Bloom syndrome protein 4248 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Cellular tumor antigen p53 48468 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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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 Activities
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HEK293 82097 Activities
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26S proteasome non-ATPase regulatory subunit 14 475 Activities
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Matrix metalloproteinase-2 6627 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Fibroblast growth factor 22 464 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Luciferase 1637 Activities
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Cruzipain 33337 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-lactamase AmpC 62480 Activities
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Exodeoxyribonuclease V 225 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thrombin 1630 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: 230.23 | Molecular Weight (Monoisotopic): 230.0804 | AlogP: 2.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.31 | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.48 | Np Likeness Score: -1.72 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):