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ID: ALA1570435
Max Phase: Preclinical
Molecular Formula: C26H27N5O5
Molecular Weight: 489.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
Standard InChI: InChI=1S/C26H27N5O5/c1-3-34-11-5-10-30-22(27)18(25(32)28-14-17-7-8-20-21(12-17)36-15-35-20)13-19-24(30)29-23-16(2)6-4-9-31(23)26(19)33/h4,6-9,12-13,27H,3,5,10-11,14-15H2,1-2H3,(H,28,32)
Standard InChI Key: UCJXDGOOKUEJAJ-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Alpha-synuclein 10960 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Caspase-7 3146 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Caspase-1 6235 Activities
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Amyloid-beta A4 protein 8510 Activities
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Importin subunit alpha-2 14 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 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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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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: 489.53 | Molecular Weight (Monoisotopic): 489.2012 | AlogP: 2.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.94 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.36 | CX LogP: 1.54 | CX LogD: 1.27 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):