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ID: ALA1325021
Max Phase: Preclinical
Molecular Formula: C19H17ClN2O3
Molecular Weight: 356.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N(C(=O)CCl)c1cn(C(C)=O)c2ccccc12
Standard InChI: InChI=1S/C19H17ClN2O3/c1-13(23)21-12-17(14-7-3-4-8-15(14)21)22(19(24)11-20)16-9-5-6-10-18(16)25-2/h3-10,12H,11H2,1-2H3
Standard InChI Key: FKZSWIPTPGQJJO-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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BJ 6930 Activities
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Niemann-Pick C1 protein 18985 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Neuropeptide S receptor 15785 Activities
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Microphthalmia-associated transcription factor 3197 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 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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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Paired box protein Pax-8 1910 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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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Replicative DNA helicase 4206 Activities
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Plasmodium falciparum 966862 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Alpha trans-inducing protein (VP16) 945 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: 356.81 | Molecular Weight (Monoisotopic): 356.0928 | AlogP: 4.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.85 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):