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ID: ALA476190
Max Phase: Preclinical
Molecular Formula: C17H19N5O
Molecular Weight: 309.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1
Standard InChI: InChI=1S/C17H19N5O/c1-2-6-13(7-3-1)10-18-16-15-17(20-11-19-16)22(12-21-15)14-8-4-5-9-23-14/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,18,19,20)
Standard InChI Key: POFWRMVFWIJXHP-UHFFFAOYSA-N
Associated Targets(Human)
BJ 6930 Activities
MCF7 126967 Activities
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K562 73714 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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H4 3266 Activities
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Niemann-Pick C1 protein 18985 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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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Associated Targets(non-human)
Cytokinin dehydrogenase 1 36 Activities
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Triticum aestivum 1582 Activities
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Amaranthus 163 Activities
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Nicotiana tabacum 382 Activities
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Ferritin light chain 43324 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Molecule Features
| Natural Product: Yes | 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: 309.37 | Molecular Weight (Monoisotopic): 309.1590 | AlogP: 3.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.74 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.51 |
References
| 1. Szücová L, Spíchal L, Dolezal K, Zatloukal M, Greplová J, Galuszka P, Krystof V, Voller J, Popa I, Massino FJ, Jørgensen JE, Strnad M.. (2009) Synthesis, characterization and biological activity of ring-substituted 6-benzylamino-9-tetrahydropyran-2-yl and 9-tetrahydrofuran-2-ylpurine derivatives., 17 (5): [PMID:19232496] [10.1016/j.bmc.2009.01.041] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(2):