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ID: ALA1995152
Max Phase: Preclinical
Molecular Formula: C20H20N6O3
Molecular Weight: 329.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.O=[N+]([O-])O
Standard InChI: InChI=1S/C20H19N5.HNO3/c21-20(22)24-23-15-16-11-13-19(14-12-16)25(17-7-3-1-4-8-17)18-9-5-2-6-10-18;2-1(3)4/h1-15H,(H4,21,22,24);(H,2,3,4)/b23-15+;
Standard InChI Key: DLIYPYGOQBSDLZ-BUGNPGDCSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
microRNA 21 64692 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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DNA polymerase beta 23632 Activities
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Beta-glucocerebrosidase 14647 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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Enteropeptidase 772 Activities
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Apoptotic protease-activating factor 1 1188 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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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 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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Geminin 128009 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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DNA repair protein RAD52 homolog 856 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Caspase-6 1213 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Streptokinase A 5805 Activities
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Bcl-2-related protein A1 724 Activities
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Short transient receptor potential channel 4 1615 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 329.41 | Molecular Weight (Monoisotopic): 329.1640 | AlogP: 3.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.74 | CX LogP: 4.29 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.38 | Np Likeness Score: -0.98 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):