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ID: ALA3199005
Max Phase: Preclinical
Molecular Formula: C21H20N2O2
Molecular Weight: 332.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc2ccccc2c1/C=N/c1ccc(N2CCOCC2)cc1
Standard InChI: InChI=1S/C21H20N2O2/c24-21-10-5-16-3-1-2-4-19(16)20(21)15-22-17-6-8-18(9-7-17)23-11-13-25-14-12-23/h1-10,15,24H,11-14H2/b22-15+
Standard InChI Key: QAWUZCAQPFUKTP-PXLXIMEGSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Protein tyrosine kinase 2 beta 2827 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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DNA polymerase beta 23632 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-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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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Zinc finger protein mex-5 1676 Activities
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Inositol monophosphatase 1 16203 Activities
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Ferritin light chain 43324 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Large T antigen 1457 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 |
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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: 332.40 | Molecular Weight (Monoisotopic): 332.1525 | AlogP: 4.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.65 | CX Basic pKa: 3.06 | CX LogP: 4.42 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):