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ID: ALA1510327
Max Phase: Preclinical
Molecular Formula: C19H20N2O4
Molecular Weight: 340.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)COC(=O)c2cccn2C)c(C)n1Cc1ccco1
Standard InChI: InChI=1S/C19H20N2O4/c1-13-10-16(14(2)21(13)11-15-6-5-9-24-15)18(22)12-25-19(23)17-7-4-8-20(17)3/h4-10H,11-12H2,1-3H3
Standard InChI Key: WTMFSCBZVHLCCH-UHFFFAOYSA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
HTT Tchem Huntingtin (19182 Activities)
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microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
stx1 Shiga toxin (517 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Luciferin 4-monooxygenase (66902 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: 340.38 | Molecular Weight (Monoisotopic): 340.1423 | AlogP: 3.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -2.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):