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ID: ALA1520777
Max Phase: Preclinical
Molecular Formula: C28H41BrN2O2
Molecular Weight: 437.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(OCCOCC[n+]2cn(C)c3ccccc32)c(CCCCC)c1.[Br-]
Standard InChI: InChI=1S/C28H41N2O2.BrH/c1-4-6-8-12-24-16-17-28(25(22-24)13-9-7-5-2)32-21-20-31-19-18-30-23-29(3)26-14-10-11-15-27(26)30;/h10-11,14-17,22-23H,4-9,12-13,18-21H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: NHRNLKSGMOKTIU-UHFFFAOYSA-M
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Huntingtin 19182 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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microRNA 21 64692 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 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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MAP kinase ERK2 25055 Activities
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Lysine-specific demethylase 4A 52245 Activities
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|---|
Nuclear factor erythroid 2-related factor 2 95332 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
X-box-binding protein 1 1001 Activities
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Enteropeptidase 772 Activities
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|---|
Eyes absent homolog 2 5884 Activities
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|---|
ATPase family AAA domain-containing protein 5 122566 Activities
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Prenyl protein specific protease 365 Activities
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|---|
HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 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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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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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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|---|
Parathyroid hormone receptor 47172 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 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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Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Streptokinase A 5805 Activities
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CAAX prenyl protease 2 349 Activities
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DNA damage-inducible transcript 3 protein 953 Activities
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CAAX prenyl protease 1 95 Activities
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Plasmodium falciparum 966862 Activities
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Aberrant vpr protein 14595 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: 437.65 | Molecular Weight (Monoisotopic): 437.3163 | AlogP: 6.03 | #Rotatable Bonds: 15 |
| Polar Surface Area: 27.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.21 | Np Likeness Score: -0.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):