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ID: ALA1449204
Max Phase: Preclinical
Molecular Formula: C15H13F3N2O4S
Molecular Weight: 374.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
Standard InChI: InChI=1S/C15H13F3N2O4S/c1-2-24-13(21)9-25(22,23)14-19-11(10-6-4-3-5-7-10)8-12(20-14)15(16,17)18/h3-8H,2,9H2,1H3
Standard InChI Key: OKXFPZQLPGPFOM-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Microtubule-associated protein tau 95507 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP kinase ERK2 25055 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cellular tumor antigen p53 48468 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neuropeptide S receptor 15785 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nuclear factor erythroid 2-related factor 2 95332 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATPase family AAA domain-containing protein 5 122566 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vitamin D receptor 26531 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Toll-like receptor 9 943 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Chromobox protein homolog 1 92434 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mothers against decapentaplegic homolog 3 68039 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Geminin 128009 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase PLK1 28605 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bcl-2-related protein A1 291 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Bcl-2-related protein A1 724 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Nonstructural protein 1 33327 Activities
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Anthrax lethal factor 7585 Activities
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60S ribosomal protein L19-A 106 Activities
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Ammonium transporter MEP2 18 Activities
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Vacuolar aminopeptidase 1 9 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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General amino acid permease AGP1 23 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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INS1 2867 Activities
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CHO 4503 Activities
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Beta Lactamase 819 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 |
|---|
Properties
| Molecular Weight: 374.34 | Molecular Weight (Monoisotopic): 374.0548 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.74 | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Li X, Dou J, You Q, Jiang Z.. (2021) Inhibitors of BCL2A1/Bfl-1 protein: Potential stock in cancer therapy., 220 [PMID:34034128] [10.1016/j.ejmech.2021.113539] |
Source
Source(2):