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ID: ALA1371175
Max Phase: Preclinical
Molecular Formula: C17H15N3O2
Molecular Weight: 293.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Nc2cccc3cccnc23)cc1
Standard InChI: InChI=1S/C17H15N3O2/c1-22-14-9-7-13(8-10-14)19-17(21)20-15-6-2-4-12-5-3-11-18-16(12)15/h2-11H,1H3,(H2,19,20,21)
Standard InChI Key: FGIJPZDUXLSZJI-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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H4 (3266 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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MECP2 Tchem Methyl-CpG-binding protein 2 (12 Activities)
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Associated Targets(non-human)
Luciferin 4-monooxygenase (66902 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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lef Anthrax lethal factor (7585 Activities)
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TIM23 Mitochondrial import inner membrane translocase subunit TIM23 (781 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: 293.33 | Molecular Weight (Monoisotopic): 293.1164 | AlogP: 3.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.67 | CX Basic pKa: 3.38 | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
| 2. (2015) Agents for reversing epigenetic silencing of genes, |
Source
Source(2):