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ID: ALA1393535
Max Phase: Preclinical
Molecular Formula: C15H14N2O5
Molecular Weight: 302.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CC(=O)Nc1ccc([N+](=O)[O-])cc1O
Standard InChI: InChI=1S/C15H14N2O5/c1-22-14-5-3-2-4-10(14)8-15(19)16-12-7-6-11(17(20)21)9-13(12)18/h2-7,9,18H,8H2,1H3,(H,16,19)
Standard InChI Key: MSQHJQRSGCIMCK-UHFFFAOYSA-N
Associated Targets(Human)
MCOLN3 protein 319 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 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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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Ion channel NompC 277 Activities
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Aberrant vpr protein 14595 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
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Properties
| Molecular Weight: 302.29 | Molecular Weight (Monoisotopic): 302.0903 | AlogP: 2.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.21 | CX Basic pKa: | CX LogP: 2.52 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):