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ID: ALA3196754
Max Phase: Preclinical
Molecular Formula: C20H16N4O2S
Molecular Weight: 376.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)c1O
Standard InChI: InChI=1S/C20H16N4O2S/c1-26-16-9-5-8-14(18(16)25)10-23-24-19-17-15(13-6-3-2-4-7-13)11-27-20(17)22-12-21-19/h2-12,25H,1H3,(H,21,22,24)/b23-10+
Standard InChI Key: SHKPGEAUAUBOMX-AUEPDCJTSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 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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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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ATPase family AAA domain-containing protein 5 122566 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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Flap endonuclease 1 12055 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Heat shock protein HSP 90-alpha 4115 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Cruzipain 33337 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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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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HSP40, subfamily A, putative 505 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Serine/threonine-protein phosphatase 383 Activities
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Luciferin 4-monooxygenase 66902 Activities
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HSP90 947 Activities
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Aberrant vpr protein 14595 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: 376.44 | Molecular Weight (Monoisotopic): 376.0994 | AlogP: 4.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.27 | CX Basic pKa: 4.01 | CX LogP: 4.90 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):