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ID: ALA1353989
Max Phase: Preclinical
Molecular Formula: C18H13N3O3
Molecular Weight: 319.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(O)c(-c3noc(-c4ccccc4)n3)cc2c1
Standard InChI: InChI=1S/C18H13N3O3/c1-23-13-7-8-15-12(9-13)10-14(17(22)19-15)16-20-18(24-21-16)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,22)
Standard InChI Key: BRKAIFLXINCNLS-UHFFFAOYSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase LC-PTP 886 Activities
microRNA 21 64692 Activities
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Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Protein tyrosine kinase 2 beta 2827 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cellular tumor antigen p53 48468 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 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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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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DNA polymerase eta 21678 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glucagon-like peptide 1 receptor 111429 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 Activities
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Bloom syndrome protein 4248 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Bcl-2-related protein A1 724 Activities
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Dual specificity protein phosphatase 6 459 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Plasmodium falciparum 966862 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: 319.32 | Molecular Weight (Monoisotopic): 319.0957 | AlogP: 3.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.74 | CX Basic pKa: 0.80 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):