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ID: ALA1393568
Max Phase: Preclinical
Molecular Formula: C15H11ClFN5O3S3
Molecular Weight: 459.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1
Standard InChI: InChI=1S/C15H11ClFN5O3S3/c1-26-15-22-21-13(27-15)20-12(23)11-9(16)6-18-14(19-11)28(24,25)7-8-4-2-3-5-10(8)17/h2-6H,7H2,1H3,(H,20,21,23)
Standard InChI Key: SPGSGJRWIYOHPP-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
microRNA 21 64692 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 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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Cellular tumor antigen p53 48468 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 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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High-affinity choline transporter 1462 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Geminin 128009 Activities
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Hepatocyte nuclear factor 4-alpha 301 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Perilipin-1 234 Activities
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Glycoprotein hormones alpha chain 29278 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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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Voltage-gated potassium channel subunit Kv7.2 268 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Protein RecA 2211 Activities
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Replicative DNA helicase 4206 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Vero 26788 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: 459.94 | Molecular Weight (Monoisotopic): 458.9697 | AlogP: 3.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.80 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.98 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: -2.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):