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ID: ALA1547938
Max Phase: Preclinical
Molecular Formula: C17H11NO4
Molecular Weight: 293.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccco1
Standard InChI: InChI=1S/C17H11NO4/c19-14-7-6-13-15-11(14)4-1-5-12(15)16(20)18(17(13)21)9-10-3-2-8-22-10/h1-8,19H,9H2
Standard InChI Key: VRUYSTBKLVDWHE-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Regulator of G-protein signaling 12 93 Activities
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ATP-dependent DNA helicase Q1 5575 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Histone-lysine N-methyltransferase MLL 17327 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Pyruvate kinase isozymes M1/M2 14841 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Aldehyde dehydrogenase 1A1 77053 Activities
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Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 925 Activities
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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 |
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DNA polymerase beta 23632 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tumor susceptibility gene 101 protein 2874 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Eyes absent homolog 2 5884 Activities
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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 |
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Vitamin D receptor 26531 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 |
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Insulin-degrading enzyme 806 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Keap1/Nrf2 1722 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Flap endonuclease 1 12055 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DNA polymerase iota 116820 Activities
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|---|
DNA polymerase eta 21678 Activities
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|---|
HEK293 82097 Activities
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DNA polymerase kappa 8653 Activities
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Geminin 128009 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 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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Transcriptional regulator ERG 5589 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 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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Thioredoxin reductase 1, cytoplasmic 45279 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Beta Lactamase 819 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Beta-lactamase 551 Activities
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Beta-lactamase 217 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: 293.28 | Molecular Weight (Monoisotopic): 293.0688 | AlogP: 2.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.93 | CX Basic pKa: | CX LogP: 2.39 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):