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ID: ALA1325819
Max Phase: Preclinical
Molecular Formula: C22H18N2O5S
Molecular Weight: 422.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nccs2)c1
Standard InChI: InChI=1S/C22H18N2O5S/c1-3-10-28-15-6-4-5-14(12-15)18-17(19(25)16-8-7-13(2)29-16)20(26)21(27)24(18)22-23-9-11-30-22/h3-9,11-12,18,26H,1,10H2,2H3
Standard InChI Key: PYQWDQPEVCAOFG-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Prelamin-A/C 36751 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Microtubule-associated protein tau 95507 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Caspase-1 6235 Activities
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Neuropeptide S receptor 15785 Activities
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DNA polymerase beta 23632 Activities
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Relaxin receptor 1 6345 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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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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Muscleblind-like protein 1 34431 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Zinc finger protein mex-5 1676 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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mRNA interferase MazF 968 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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Plasmodium falciparum 966862 Activities
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MEF 1005 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: 422.46 | Molecular Weight (Monoisotopic): 422.0936 | AlogP: 4.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.44 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):