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ID: ALA1425085
Max Phase: Preclinical
Molecular Formula: C15H18O5
Molecular Weight: 278.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
Standard InChI: InChI=1S/C15H18O5/c1-4-18-14(17)9-19-10-5-6-13-11(7-10)12(16)8-15(2,3)20-13/h5-7H,4,8-9H2,1-3H3
Standard InChI Key: RXUYBRBHSVBMNN-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Caspase-1 6235 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Chromobox protein homolog 1 92434 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Fructose-bisphosphate aldolase 188 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: 278.30 | Molecular Weight (Monoisotopic): 278.1154 | AlogP: 2.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: 0.03 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):