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ID: ALA1373095
Max Phase: Preclinical
Molecular Formula: C24H20N4O4S
Molecular Weight: 460.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(-c2ccco2)nc2ccccc12
Standard InChI: InChI=1S/C24H20N4O4S/c29-24(19-15-21(22-10-5-13-32-22)27-20-9-2-1-8-18(19)20)26-16-6-3-7-17(14-16)33(30,31)28-23-11-4-12-25-23/h1-3,5-10,13-15H,4,11-12H2,(H,25,28)(H,26,29)
Standard InChI Key: AZQHKULVKXKJLP-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 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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Apoptosis regulator Bcl-X 2604 Activities
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Thyroid hormone receptor beta-1 7926 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DNA polymerase beta 23632 Activities
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Bloom syndrome protein 4248 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Enteropeptidase 772 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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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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DNA polymerase kappa 8653 Activities
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Regulator of G-protein signaling 4 13867 Activities
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HEK293 82097 Activities
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DNA (cytosine-5)-methyltransferase 1 978 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Geminin 128009 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Probable nicotinate-nucleotide adenylyltransferase 504 Activities
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Serum albumin 1163 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: 460.52 | Molecular Weight (Monoisotopic): 460.1205 | AlogP: 4.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 5.45 | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):