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ID: ALA1571603
Max Phase: Preclinical
Molecular Formula: C17H34BrN
Molecular Weight: 252.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]
Standard InChI: InChI=1S/C17H34N.BrH/c1-5-7-8-9-10-11-12-13-14-15-17-18(3,4)16-6-2;/h2H,5,7-17H2,1,3-4H3;1H/q+1;/p-1
Standard InChI Key: GNTUSPJOWIULPK-UHFFFAOYSA-M
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 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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Lysosomal alpha-glucosidase 35701 Activities
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Beta-glucocerebrosidase 14647 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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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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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INS1 2867 Activities
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Benomyl/methotrexate resistance protein 37 Activities
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Protein Wnt-3a 429 Activities
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Zinc finger protein GLI1 501 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: 252.47 | Molecular Weight (Monoisotopic): 252.2686 | AlogP: 4.62 | #Rotatable Bonds: 12 |
| Polar Surface Area: 0.00 | Molecular Species: NEUTRAL | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.27 | Np Likeness Score: 0.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):