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ID: ALA1345866
Max Phase: Preclinical
Molecular Formula: C16H16N2O2
Molecular Weight: 268.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2ccccc2c1C(O)c1nccn1C
Standard InChI: InChI=1S/C16H16N2O2/c1-18-10-9-17-16(18)15(19)14-12-6-4-3-5-11(12)7-8-13(14)20-2/h3-10,15,19H,1-2H3
Standard InChI Key: YEHUPQKRHHAPKB-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Breast cancer type 1 susceptibility protein 15908 Activities
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Caspase-7 3146 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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MAP kinase ERK2 25055 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Caspase-1 6235 Activities
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HeLa 62764 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Troponin, cardiac muscle 276 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Insulin-degrading enzyme 806 Activities
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Keap1/Nrf2 1722 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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Flap endonuclease 1 12055 Activities
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HEK293 82097 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Transcriptional regulator ERG 5589 Activities
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Rap guanine nucleotide exchange factor 4 11476 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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Fibrinogen beta chain 74 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Salmon testes DNA 254 Activities
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ORF 73 309 Activities
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Plasmodium falciparum 966862 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: 268.32 | Molecular Weight (Monoisotopic): 268.1212 | AlogP: 2.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: 5.36 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.72 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):