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ID: ALA63883
Max Phase: Preclinical
Molecular Formula: C18H15NO3
Molecular Weight: 293.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
Standard InChI: InChI=1S/C18H15NO3/c1-22-15-8-6-14(7-9-15)19-18(21)16-10-12-4-2-3-5-13(12)11-17(16)20/h2-11,20H,1H3,(H,19,21)
Standard InChI Key: UIXFPIHXQQZAGX-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Sentrin-specific protease 8 1687 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Eyes absent homolog 2 5884 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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Vitamin D receptor 26531 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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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Caspase-3 3632 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Hepatocyte nuclear factor 4-alpha 301 Activities
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Ataxin-2 54410 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Perilipin-1 234 Activities
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A549 127892 Activities
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MDA-MB-468 9477 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 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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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Human herpesvirus 6 DNA polymerase 36 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Vero 26788 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 |
|---|
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: 293.32 | Molecular Weight (Monoisotopic): 293.1052 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.79 |
References
| 1. Vaillancourt VA, Cudahy MM, Staley SA, Brideau RJ, Conrad SJ, Knechtel ML, Oien NL, Wieber JL, Yagi Y, Wathen MW.. (2000) Naphthalene carboxamides as inhibitors of human cytomegalovirus DNA polymerase., 10 (18): [PMID:10999475] [10.1016/s0960-894x(00)00402-9] |
| 2. PubChem BioAssay data set, |
| 3. Li BX, Yamanaka K, Xiao X.. (2012) Structure-activity relationship studies of naphthol AS-E and its derivatives as anticancer agents by inhibiting CREB-mediated gene transcription., 20 (23): [PMID:23102993] [10.1016/j.bmc.2012.09.056] |
Source
Source(2):