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ID: ALA581880
Max Phase: Preclinical
Molecular Formula: C26H40BrNO
Molecular Weight: 382.61
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): GNF-Pf-3286
Synonyms from Alternative Forms(1):
Canonical SMILES: CCC(C)(C)c1ccc(OCCCC[n+]2ccc(C)cc2)c(C(C)(C)CC)c1.[Br-]
Standard InChI: InChI=1S/C26H40NO.BrH/c1-8-25(4,5)22-12-13-24(23(20-22)26(6,7)9-2)28-19-11-10-16-27-17-14-21(3)15-18-27;/h12-15,17-18,20H,8-11,16,19H2,1-7H3;1H/q+1;/p-1
Standard InChI Key: QUGSZUDFRZGQCL-UHFFFAOYSA-M
Associated Targets(Human)
Huh-7 12904 Activities
Huntingtin 19182 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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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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MAP kinase ERK2 25055 Activities
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Alpha-galactosidase A 5444 Activities
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Neuropeptide S receptor 15785 Activities
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Beta-glucocerebrosidase 14647 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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Chromobox protein homolog 1 92434 Activities
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Jurkat 10389 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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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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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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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Bcl-2-related protein A1 724 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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INS1 2867 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 |
|---|
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: 382.61 | Molecular Weight (Monoisotopic): 382.3104 | AlogP: 6.52 | #Rotatable Bonds: 10 |
| Polar Surface Area: 13.11 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: -0.61 |
References
| 1. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA.. (2008) In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen., 105 (26): [PMID:18579783] [10.1073/pnas.0802982105] |
| 2. PubChem BioAssay data set, |
Source
Source(2):