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ID: ALA1409603
Max Phase: Preclinical
Molecular Formula: C20H17N3O4
Molecular Weight: 363.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCO)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
Standard InChI: InChI=1S/C20H17N3O4/c24-9-3-8-21-20(25)13-6-7-14-15(12-13)23-19(17-5-2-11-27-17)18(22-14)16-4-1-10-26-16/h1-2,4-7,10-12,24H,3,8-9H2,(H,21,25)
Standard InChI Key: NBNNGINQKQBMTP-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Thyroid hormone receptor beta-1 7926 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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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 |
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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HEK293 82097 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Tyrosyl-DNA phosphodiesterase 2 864 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Caspase-6 1213 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Eyes absent homolog 2 5884 Activities
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Associated Targets(non-human)
Papain 844 Activities
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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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Cruzipain 33337 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Putative uncharacterized protein 6616 Activities
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Glutathione-S-transferase 103 Activities
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RNA-editing ligase 1, mitochondrial 130 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 |
|---|
Properties
| Molecular Weight: 363.37 | Molecular Weight (Monoisotopic): 363.1219 | AlogP: 3.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.01 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):