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ID: ALA1542752
Max Phase: Preclinical
Molecular Formula: C18H21NO2
Molecular Weight: 283.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
Standard InChI: InChI=1S/C18H21NO2/c1-11(2)14-10-16(20)21-18-13-6-4-8-19-7-3-5-12(17(13)19)9-15(14)18/h9-11H,3-8H2,1-2H3
Standard InChI Key: WWZVTLIQPPVZEL-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Prelamin-A/C 36751 Activities
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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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Histone-lysine N-methyltransferase MLL 17327 Activities
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Caspase-7 3146 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Alpha-galactosidase A 5444 Activities
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Serine-protein kinase ATM 4198 Activities
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Caspase-1 6235 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Beta-glucocerebrosidase 14647 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Anthrax lethal factor 7585 Activities
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Trypsin 394 Activities
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CAAX prenyl protease 2 349 Activities
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CAAX prenyl protease 1 95 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Molecule Features
| Natural Product: Yes | 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: 283.37 | Molecular Weight (Monoisotopic): 283.1572 | AlogP: 3.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 33.45 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.63 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -0.23 |
References
| 1. PubChem BioAssay data set, |
| 2. Matsuda T, Okuda A, Watanabe Y, Miura T, Ozawa H, Tosaka A, Yamazaki K, Yamaguchi Y, Kurobuchi S, Koura M, Shibuya K.. (2015) Design and discovery of 2-oxochromene derivatives as liver X receptor β-selective agonists., 25 (6): [PMID:25677664] [10.1016/j.bmcl.2015.01.047] |
Source
Source(2):