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ID: ALA1589425
Max Phase: Preclinical
Molecular Formula: C28H39BrClNS
Molecular Weight: 457.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
Standard InChI: InChI=1S/C28H39ClNS.BrH/c1-4-5-6-7-8-9-10-13-20-30(2,3)21-14-16-24-25-15-11-12-17-27(25)31-28-19-18-23(29)22-26(24)28;/h11-12,15-19,22H,4-10,13-14,20-21H2,1-3H3;1H/q+1;/p-1/b24-16-;
Standard InChI Key: DXLHUHJKEMQMBH-PNNXLEGYSA-M
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
microRNA 21 64692 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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DNA polymerase beta 23632 Activities
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Beta-glucocerebrosidase 14647 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 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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Apoptotic protease-activating factor 1 1188 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Heat shock protein HSP 90-alpha 4115 Activities
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Melanocortin receptor 4 10016 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 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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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Saccharomyces cerevisiae 19171 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Streptokinase A 5805 Activities
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Bcl-2-related protein A1 724 Activities
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CAAX prenyl protease 2 349 Activities
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CAAX prenyl protease 1 95 Activities
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Replicative DNA helicase 4206 Activities
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Plasmodium falciparum 966862 Activities
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Protein RecA 2211 Activities
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INS1 2867 Activities
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HSP90 947 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 |
|---|
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: 457.15 | Molecular Weight (Monoisotopic): 456.2486 | AlogP: 8.84 | #Rotatable Bonds: 12 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.19 | Np Likeness Score: -0.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):