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ID: ALA1553368
Max Phase: Preclinical
Molecular Formula: C21H19ClN2O4
Molecular Weight: 344.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12.Cl.O
Standard InChI: InChI=1S/C21H16N2O3.ClH.H2O/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;;/h2-11,22H,23H2,1H3;1H;1H2
Standard InChI Key: SEXIURXGNASJRB-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Serine-protein kinase ATM 4198 Activities
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HeLa 62764 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Cystic fibrosis transmembrane conductance regulator/Golgi-associated PDZ and coiled-coil motif-containing protein 34 Activities
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|---|
Intestinal alkaline phosphatase 724 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Eyes absent homolog 2 5884 Activities
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|---|
Insulin-degrading enzyme 806 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA polymerase iota 116820 Activities
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|---|
Flap endonuclease 1 12055 Activities
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|---|
DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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|---|
DNA polymerase kappa 8653 Activities
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|---|
Regulator of G-protein signaling 4 13867 Activities
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|---|
Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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|---|
Ataxin-2 54410 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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|---|
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Transcriptional regulator ERG 5589 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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Rap guanine nucleotide exchange factor 4 11476 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Salmon testes DNA 254 Activities
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ORF 73 309 Activities
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Plasmodium falciparum 966862 Activities
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T-complex protein 1 subunit beta 5007 Activities
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Putative uncharacterized protein 6616 Activities
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Glutathione-S-transferase 103 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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 |
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Properties
| Molecular Weight: 344.37 | Molecular Weight (Monoisotopic): 344.1161 | AlogP: 4.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.70 | CX LogP: 2.85 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: 0.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):