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ID: ALA1444617
Max Phase: Preclinical
Molecular Formula: C25H27NO5
Molecular Weight: 421.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C2C(C(=O)OC)=CN(C(C)c3ccccc3)C=C2C(=O)OC)cc1
Standard InChI: InChI=1S/C25H27NO5/c1-5-31-20-13-11-19(12-14-20)23-21(24(27)29-3)15-26(16-22(23)25(28)30-4)17(2)18-9-7-6-8-10-18/h6-17,23H,5H2,1-4H3
Standard InChI Key: ZOGUQRLECXGTJK-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Serine-protein kinase ATM 4198 Activities
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Beta-glucocerebrosidase 14647 Activities
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Lysine-specific demethylase 4A 52245 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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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 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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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: 421.49 | Molecular Weight (Monoisotopic): 421.1889 | AlogP: 4.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -0.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):