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ID: ALA1424694
Max Phase: Preclinical
Molecular Formula: C21H14ClN3O4
Molecular Weight: 407.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1
Standard InChI: InChI=1S/C21H14ClN3O4/c22-14-6-8-15(9-7-14)25-19(26)18(23-21(25)29)12-17-5-2-10-24(17)16-4-1-3-13(11-16)20(27)28/h1-12H,(H,23,29)(H,27,28)/b18-12+
Standard InChI Key: NWGYQTVHIXHPJH-LDADJPATSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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|---|
Thyroid hormone receptor beta-1 7926 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATP-dependent DNA helicase Q1 5575 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lysine-specific demethylase 4D-like 40243 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pyruvate kinase isozymes M1/M2 14841 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bloom syndrome protein 4248 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 925 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA polymerase beta 23632 Activities
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|---|
Lysine-specific demethylase 4A 52245 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Nuclear factor erythroid 2-related factor 2 95332 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dual specificity protein phosphatase 3 1161 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone acetyltransferase GCN5 14285 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Enteropeptidase 772 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Troponin, cardiac muscle 276 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 |
|---|
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein-tyrosine phosphatase LC-PTP 886 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Importin subunit beta-1/Snurportin-1 25097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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|---|
Chromobox protein homolog 1 92434 Activities
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|---|
Flap endonuclease 1 12055 Activities
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|---|
DNA polymerase iota 116820 Activities
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|---|
DNA polymerase eta 21678 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DNA polymerase kappa 8653 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Regulator of G-protein signaling 4 13867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Kelch-like ECH-associated protein 1 1736 Activities
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|---|
Small ubiquitin-related modifier 1 633 Activities
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|---|
Small ubiquitin-related modifier 2 88 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phospholipase C-gamma-1 184 Activities
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Phospholipase C-beta-3 157 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase PLK1 28605 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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|---|
Dual specificity protein phosphatase 6 459 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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6-phospho-1-fructokinase 7870 Activities
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Eukaryotic translation initiation factor 4E 654 Activities
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ORF 73 309 Activities
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Envelope glycoprotein gp160 755 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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|---|
Phosphoglycerate kinase, glycosomal 2184 Activities
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|---|
Probable nicotinate-nucleotide adenylyltransferase 504 Activities
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Acyl-CoA synthase 418 Activities
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Phosphoglycerate kinase 480 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: 407.81 | Molecular Weight (Monoisotopic): 407.0673 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.64 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 0.51 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):