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ID: ALA3199870
Max Phase: Preclinical
Molecular Formula: C19H17NO4
Molecular Weight: 323.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CCC(/C=N/c1ccc3c(c1)OCO3)=C2O
Standard InChI: InChI=1S/C19H17NO4/c1-22-15-5-6-16-12(8-15)2-3-13(19(16)21)10-20-14-4-7-17-18(9-14)24-11-23-17/h4-10,21H,2-3,11H2,1H3/b20-10+
Standard InChI Key: PTVSZBCJGCHNAJ-KEBDBYFISA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Mannose-6-phosphate isomerase 940 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Niemann-Pick C1 protein 18985 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Sentrin-specific protease 8 1687 Activities
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Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 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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Arachidonate 15-lipoxygenase, type II 7244 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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Apoptotic protease-activating factor 1 1188 Activities
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Chromobox protein homolog 1 92434 Activities
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Glucose-6-phosphate 1-dehydrogenase 778 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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HeLa 62764 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Caspase-3 3632 Activities
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Breast cancer type 1 susceptibility protein 15908 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Muscleblind-like protein 1 34431 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 1761 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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 |
|---|
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: 323.35 | Molecular Weight (Monoisotopic): 323.1158 | AlogP: 4.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.28 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.50 | CX Basic pKa: 4.50 | CX LogP: 3.16 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -0.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):