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ID: ALA1471458
Max Phase: Preclinical
Molecular Formula: C14H14N4O
Molecular Weight: 254.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-n2nc3ccc(N)cc3n2)cc1
Standard InChI: InChI=1S/C14H14N4O/c1-2-19-12-6-4-11(5-7-12)18-16-13-8-3-10(15)9-14(13)17-18/h3-9H,2,15H2,1H3
Standard InChI Key: JCOYWDAMLRGLRJ-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Pyruvate kinase isozymes M1/M2 14841 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 Activities
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Beta-glucocerebrosidase 14647 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Fructose-bisphosphate aldolase 188 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: 254.29 | Molecular Weight (Monoisotopic): 254.1168 | AlogP: 2.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.55 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -1.64 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):