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ID: ALA3194460
Max Phase: Preclinical
Molecular Formula: C22H18BrN3O3S
Molecular Weight: 484.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)c1
Standard InChI: InChI=1S/C22H18BrN3O3S/c23-18-10-8-15(9-11-18)14-29-20-7-2-1-4-17(20)13-24-26-22(30)25-19-6-3-5-16(12-19)21(27)28/h1-13H,14H2,(H,27,28)(H2,25,26,30)/b24-13+
Standard InChI Key: UIBGAZZSQZORDP-ZMOGYAJESA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 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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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 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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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 4 11476 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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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
M17 leucyl aminopeptidase 931 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Beta-lactamase 217 Activities
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Beta-lactamase 551 Activities
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Beta Lactamase 819 Activities
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Probable nicotinate-nucleotide adenylyltransferase 504 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: 484.38 | Molecular Weight (Monoisotopic): 483.0252 | AlogP: 5.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.95 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.92 | CX Basic pKa: 1.18 | CX LogP: 5.90 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.25 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):