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ID: ALA1518668
Max Phase: Preclinical
Molecular Formula: C20H20N4O3
Molecular Weight: 364.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2CCC#N
Standard InChI: InChI=1S/C20H20N4O3/c1-4-27-20(25)16-12-17(14-6-8-15(26-3)9-7-14)22-19-18(16)13(2)23-24(19)11-5-10-21/h6-9,12H,4-5,11H2,1-3H3
Standard InChI Key: ZRNZUXLLXPVUIP-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Alpha-galactosidase A 5444 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 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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ATPase family AAA domain-containing protein 5 122566 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 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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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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TAR DNA-binding protein 43 40113 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Bcl-2-related protein A1 724 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Plasmodium falciparum 966862 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 364.41 | Molecular Weight (Monoisotopic): 364.1535 | AlogP: 3.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.29 | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.71 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):