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ID: ALA1521536
Max Phase: Preclinical
Molecular Formula: C15H16ClN3O4
Molecular Weight: 337.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCCNC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C15H16ClN3O4/c1-2-23-7-3-6-18-15(20)12(10-17)8-11-4-5-13(16)14(9-11)19(21)22/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,20)/b12-8+
Standard InChI Key: ZJFBPJSXAFSLRX-XYOKQWHBSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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microRNA 21 64692 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Niemann-Pick C1 protein 18985 Activities
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MAP kinase ERK2 25055 Activities
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Microphthalmia-associated transcription factor 3197 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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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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A-375 9258 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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HepG2-CD81 19978 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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Inositol monophosphatase 1 16203 Activities
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6-phospho-1-fructokinase 7870 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Vero 26788 Activities
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Plasmodium berghei 192651 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: 337.76 | Molecular Weight (Monoisotopic): 337.0829 | AlogP: 2.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.26 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Antonova-Koch Y, Meister S, Abraham M, Luth MR, Ottilie S, Lukens AK, Sakata-Kato T, Vanaerschot M, Owen E, Jado JC, Maher SP, Calla J, Plouffe D, Zhong Y, Chen K, Chaumeau V, Conway AJ, McNamara CW, Ibanez M, Gagaring K, Serrano FN, Eribez K, Taggard CM, Cheung AL, Lincoln C, Ambachew B, Rouillier M, Siegel D, Nosten F, Kyle DE, Gamo FJ, Zhou Y, Llinás M, Fidock DA, Wirth DF, Burrows J, Campo B, Winzeler EA.. (2018) Open-source discovery of chemical leads for next-generation chemoprotective antimalarials., 362 (6419): [PMID:30523084] [10.1126/science.aat9446] |
Source
Source(2):