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ID: ALA1338987
Max Phase: Preclinical
Molecular Formula: C12H12Cl4N4O4S
Molecular Weight: 450.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N=C(S)NC(NC(=O)CCl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C12H12Cl4N4O4S/c1-24-6-2-3-7(8(4-6)20(22)23)17-11(25)19-10(12(14,15)16)18-9(21)5-13/h2-4,10H,5H2,1H3,(H,18,21)(H2,17,19,25)
Standard InChI Key: TWMHWKSQBWNAGL-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysine-specific demethylase 4A 52245 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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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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78 kDa glucose-regulated protein 3319 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 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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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 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)
Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Plasmodium falciparum 966862 Activities
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Replicative DNA helicase 4206 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 450.13 | Molecular Weight (Monoisotopic): 447.9333 | AlogP: 3.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.86 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.23 | CX Basic pKa: 1.69 | CX LogP: 3.60 | CX LogD: 2.71 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.12 | Np Likeness Score: -1.33 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):