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ID: ALA1388639
Max Phase: Preclinical
Molecular Formula: C18H14ClN3O3
Molecular Weight: 355.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
Standard InChI: InChI=1S/C18H14ClN3O3/c1-12(14-5-3-2-4-6-14)21-18(23)15(11-20)9-13-7-8-16(19)17(10-13)22(24)25/h2-10,12H,1H3,(H,21,23)/b15-9+
Standard InChI Key: KIZGUZNDUXESAE-OQLLNIDSSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Niemann-Pick C1 protein 18985 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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X-box-binding protein 1 1001 Activities
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G-protein coupled receptor 35 2643 Activities
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G-protein coupled receptor 55 1594 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Integrin alpha-4 295 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Prenyl protein specific protease 365 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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78 kDa glucose-regulated protein 3319 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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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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CAAX prenyl protease 2 349 Activities
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DNA damage-inducible transcript 3 protein 953 Activities
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Replicative DNA helicase 4206 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 355.78 | Molecular Weight (Monoisotopic): 355.0724 | AlogP: 4.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.92 | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.38 | Np Likeness Score: -1.61 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):