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ID: ALA1609419
Max Phase: Preclinical
Molecular Formula: C17H14N6O5S
Molecular Weight: 414.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-]
Standard InChI: InChI=1S/C17H14N6O5S/c1-9(24)27-7-6-18-12-8-13(14-15(22-28-21-14)16(12)23(25)26)29-17-19-10-4-2-3-5-11(10)20-17/h2-5,8,18H,6-7H2,1H3,(H,19,20)
Standard InChI Key: QWWNNUPMYBPMLX-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Survival motor neuron protein 34246 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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Neuropeptide S receptor 15785 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Microphthalmia-associated transcription factor 3197 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Delta opioid receptor 15096 Activities
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Kappa opioid receptor 16155 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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Mu opioid receptor 19785 Activities
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Vitamin D receptor 26531 Activities
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Toll-like receptor 9 943 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Luteinizing hormone/Choriogonadotropin receptor 373 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 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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Fatty acid synthase 3390 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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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-galactosidase 1278 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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CHO 4503 Activities
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Beta Lactamase 819 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: 414.40 | Molecular Weight (Monoisotopic): 414.0746 | AlogP: 3.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 149.07 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.08 | CX Basic pKa: 3.92 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.20 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):